2023
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Metal-metal bonds in Zintl clusters: Synthesis, structure and
bonding in [Fe2 Sn4 Bi8 ]3- and [Cr2 Sb12 ]3-
Y.-N. Yang, Z.-S. Li, S. Mondal, L. Q, C.-C. Wang
W.-J. Tian, Z.-M. Sun, J. E. McGrady
Chinese Chem. Letters ,
2023,
(192) Synthesis
and Characterization of [Fe3 (As3 )3 (As4 )]3- ,
a Binary Fe/As Zintl Cluster with an Fe3
Core
W.-Q.
Zhang, Z.-S. Li, J. E. McGrady, Z.-M.
Sun
Angew.
Chem. Int. Ed. , 2023, 62 , e202217316
2022
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A Zintl Cluster for Transition Metal-Free
Catalysis: C=O Bond Reductions
B. Ijzendoorn, S. F.
Albawardi, I. J. Victorica-Yrezabal, G. F.
S. Whitehead, J. E. McGrady, M. Mehta
J. Am. Chem. Soc. ,
2022, 144 , 21213-21223
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Mn2 Dimers Encapsulated in
Silicon Cages: A Complex Challenge to
MC-SCF Theory
V. Khanna, J. E. McGrady
Molecules , 2022, 27(21) ,7544.
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Electronic structure and bonding in
endohedral Zintl clusters
J. E. McGrady, F. Weigend,
S. Dehnen
Chem. Soc. Rev. ,
2022, 51 ,628.
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Crystal and magnetic structures of the
Ir(V) Jeff Ir = 0
double perovskite LaSrNiIrO6
X.M. Irujo-Labalde, J.E.
Page, H.W.T. Morgan, J. E. McGrady, M. A.
Hayward
J. Solid. St. Chem. ,
2022, 315 ,123477.
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Synthesis, Structure and Bonding in
Pentagonal Bipyramidal Cluster Compounds
Containing a cyclo-Sn5 Ring,
[(CO)3 MSn5 M(CO)3 ]4-
(M = Cr, Mo)
S. Mondal, W.-X. Chen,
Z.-M. Sun, J. E. McGrady
Inorganics , 2022, 10 ,75.
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Synthesis and characterisation of the
ternary intermetalloid clusters {M@[As8 (ZnMes)4 ]}3-
(M = Nb, Ta) from binary [M@As8 ]3-
precursors
W.-Q. Zhang, H.W.T.
Morgan, J. E. McGrady, Z.-M. Sun
Chem. Sci. , 2022, 13 ,6744.
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Missing Link in the Growth of Lead-Based
Zintl Clusters: Isolation of the Dimeric
Plumbaspherene [Cu4 Pb22 ]4-
H.W.T. Morgan, C.-C Shu,
Z.-M. Sun, J. E. McGrady
J. Am. Chem. Soc. ,
2022, 144 ,8007.
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Sequential Pressure-Induced B1-B2
Transitions in the Anion-Ordered
Oxyhydride Ba2 YHO3
H.W.T. Morgan, T.
Yamamoto, ...,G. Kobayashi, J. E. McGrady
Inorg. Chem. , 2022, 61 ,7043.
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Evolution of Vibrational Spectra in the
Manganese-Silicon Clusters Mn2Sin, n = 10,
12, and 13, and Cationic [Mn2 Si13 ]+
V. Khanna, R. Singh, P.
Claes, ..., P. Lievens, J. E. McGrady
The Jour. of Phy. Chem. A ,
2022, 126 ,1617.
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Synthesis and Characterization of Ternary
Clusters Containing the [As16 ]10-
Anion, [MM'As16 ]4-
(M = Nb or Ta; M' = Cu or Ag)
W.-Q. Zhang, H.W.T.
Morgan, C.-C. Shu, J. E. McGrady, Z.-M. Sun
Ing. Chem. , 2022, 61 ,4421.
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A linear metal-metal bonded tri-iron
single-molecule magnet
A. Srinivasan,R. A.
Musgrave, M. Rouzières, R. Clérac, J. E.
McGrady, E. A. Hillard.
Chem. Comm. , 2021, 57 ,13357.
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Open Shells in Endohedral Clusters:
Structure and Bonding in the [Fe2 @Ge16 ]4-
Anion and Comparison to Isostructural [Co2 @Ge16 ]4-
H.W.T. Morgan, K.-S.
Csizi, Y.-S. Huang, Z.-M. Sun, J.E. McGrady
The Jour. of Phy. Chem. A ,
2021, 125 ,4578.
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Solution-Based Group 14 Zintl Anions: New
Frontiers and Discoveries
Y. Wang, J. E. McGrady and
Z.-M. Sun
Accounts of Chemical
Research , 2021, 54 ,1506
(178)
Zintl chemistry: From Zintl ions to Zintl
clusters
L. Qiao, J. E. McGrady and
Z.-M. Sun
Reference Module in
Chemistry, Molecular Sciences and Chemical
Engineering , 2021.
(177) [Cu4 @E18 ]4-
(E = Sn, Pb): Fused Derivatives of
Endohedral Stannaspherene and
Plumbaspherene
L. Qiao, C. Zhang, C.-C.
Shu, H. W. T. Morgan, J. E. McGrady and
Z.-M. Sun
J. Am. Chem. Soc .,
2020, 142 , 13288.
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family of lead clusters with precious
metal cores
C. -C. Shu, H.W.T Morgan,
L. Qiao, J. E. McGrady and Z.-M. Sun
Nature Comm ., 2020, 11 ,
3477
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Linkage Isomerism Leading to Contrasting
Carboboration Chemistry: Access to Three
Constitutional Isomers of a Borylated
Phosphaalkene
D.W.N. Wilson, M. Meheta,
M.P. Franco, J.E. McGrady
Chemistry, A European
Journal26 , 13462
(174) Structural, spectroscopic
and electronic properties of a family of
face-shared bi-octahedral [Ru2 ]5+/6+
complexes with a bridging
2,5-di(2-pyridyl)pyrro-lide ligand
S.-R. Kang, Z.-Q. Zhou,
C.-F. Xiong, B. Liu, J. E. McGrady, M.
Obies, C. Liu, P. He and X.-Y. Yi
Dalton Trans. ,
2020 , 49 ,
7053
(173) Base induced
isomerisation of a
phosphaethynolato-borane: mechanistic
insights into boryl migration and
decarbonylation to afford a triplet
phosphinidene
D.W.N. Wilson, M.P.
Franco, J.E. McGrady and J.M. Goicoechea
Chem. Sci. ,
2020 , 11 ,
862
(172) Pressure-Induced
Transitions in the 1-Dimensional Vanadium
Oxyhydrides Sr2 VO3 H
and Sr3 V2 O5 H2 ,
and Comparison to 2-Dimensional SrVO2 H
T. Yamamoto, H.W.T Morgan,
D. Zeng, T. Kawakami, M. Amano Patino, M.A.
Hayward, H. Kageyama and J.E. McGrady
Inorg. Chem. ,
2019 , 58 ,
15393
(171) Structural isomerism in
the [(Ni@Sn9 )In(Ni@Sn9 )]5-
Zintl ion
C. Zhang, H.W.T. Morgan,
Z.C. Wang, C. Liu, Z.-M. Sun and J.E.
McGrady, JE
Dalton Trans. ,
2019 , 48 ,
15888
(170) Hydrofunctionalisation of
an Aromatic Triphosphabenzene
R. L. Falconer, D. Zeng,
M. Green, D.W. Stephan, J.E. McGrady and
C.A. Russell
Chem. Eur. J. ,
2019 , 25 ,
12507
(169) Quantum chemical models
for the absorption of endohedral clusters
on Si(111)-(7 x 7): a subtle balance
between W-Si and Si-Si bonding
X. Jin, V. Arcisauskaite
and J.E. McGrady
Phys. Chem. Chem. Phys ,
2019 , 21 ,
13686
(168) Structure and Bonding in
[Sb@In8 Sb12 ]3-
and [Sb@In8 Sb12 ]5-
C. Liu, N.V. Tkachenko,
I.A. Popov, N. Fedik, X. Min, C.Q. Xu, J.
Li, J.E. McGrady, A.I. Boldyrev and Z.-M.
Sun
Angew. Chem. Int. Ed. ,
2019 , 58 ,
8367
(167) Synthesis and structure
of a family of rhodium polystannide
clusters [Rh@Sn10 ]3- ,
[Rh@Sn12 ]3- , [Rh2 @Sn17 ]6-
and the first triply-fused stannide, [Rh3 @Sn24 ]5-
C. Liu, X. Jin, L.J. Li,
J. Xu, J.E. McGrady and Z.-M. Sun
Chem. Sci. ,
2019 , 10 ,
4394
(166) Electronic Structure of
Cubane-Like Vanadium-Nitrogen Cationic
Clusters [V4 N4 ]+
and [V6 N6 ]+
P. He, J.G. Zhang and J.E.
McGrady
Inorganics ,
2019 , 7 ,
52
(165) B(C6 F5 )3
Enabled Synthesis of a Cyclic
cis-Arsaphosphene
M. Mehta, J.E. McGrady and
J. M. Goicoechea
Chem. Eur. J. ,
2019 , 25 ,
5445
(164) Structure and Bonding in
Endohedral Metal Clusters
X. Jin and J.E. McGrady
Adv. Inorg. Chem. ,
2019 , 73 ,
265
(163) Synthesis, Structure, and
Properties of the Layered Oxide
Chalcogenides Sr2 CuO2 Cu2 S2
and Sr2 CuO2 Cu2 Se2
J. N. Blandy, S. Liu, C.F.
Smura, S.J. Cassidy, D.N. Woodruff, J.E.
McGrady and S.J. Clarke
Inorg. Chem. ,
2018 , 57 ,
15379
(162) Temperature dependence of
the spin state and geometry in tricobalt
paddlewheel complexes with halide axial
ligands
A. Srinivasan, X. Wang, R.
Clerac, M. Rouzieres, L.R. Falvello, J.E.
McGrady and E.A. Hillard
Dalton Trans. ,
2018 , 47 ,
16798
(161) Sr2 FeIrO4 :
Square-Planar Ir(II) in an Extended Oxide
J. E. Page, H.W.T. Morgan,
D. Zeng, P. Manuel, J.E. McGrady and M.A.
Hayward
Inorg. Chem. ,
2018 , 57 ,
13577
(160) Oxidative Addition,
Transmetalation, and Reductive Elimination
at a 2,2'-Bipyridyl-Ligated Gold Center
M. Harper, C.J. Arthur, J.
Crosby, E.J. Emmett, R.L. Falconer, A.J.
Fensham-Smith, P.J. Gates, T. Leman, J.E.
McGrady, J.F. Bower and C.A. Russell
J. Am. Chem. Soc. ,
2018, 140 , 4440
(159) Reactivity Studies of
[Co@Sn9 ]4- with
Transition Metal Reagents: Bottom-Up
Synthesis of Ternary Functionalized Zintl
Clusters
C. Liu, L.-J. Li, X. Jin,
J.E. McGrady and Z.-M. Sun,
Inorg. Chem. ,
2018, 57 , 3025
(158) Extreme Sensitivity of
a Topochemical Reaction to Cation
Substitution: SrVO2 H versus
SrV1-x Tix O1.5 H1.5
M. Amano Patino, D. Zeng,
S.J. Blundell, J.E. McGrady and M.A.
Hayward
Inorg. Chem. ,
2018, 57 , 2890
(157) Redox-Dependent
Metal-Metal Bonding in Trinuclear Metal
Chains: Probing the Transition from
Covalent Bonding to Exchange Coupling
M. Obies, N.R. Perkins,
V. Arcisauskaite, G.A. Heath, A.J. Edwards
and J.E. McGrady
Chem. Eur. J ,
2018, 24 , 5309
(156) The role of
π-blocking hydride ligands in a
pressure-induced insulator-to-metal
phase transition in SrVO2 H
T. Yamamoto, D. Zeng,
T. Kawakami, V. Arcisauskaite, K.
Yata, Kanami; M. Amano Patino, N.
Izumo, J.E. McGrady, H. Kageyama and
M.A. Hayward
Nature Comm. ,
2017, 8 , 1
(155) Site preferences in
hetero-metallic [Fe9-x Nix ]
clusters: a combined
crystallographic, spectroscopic and
theoretical analysis
A. Georgopoulou, K.
Al-Ameed, A.K. Boudalis, D.F.
Anagnostopoulos, V. Psycharis, J.E.
McGrady, Y. Sanakis, and C.P.
Raptopoulou
Dalton Trans. ,
2017, 46 , 12835
(154) The structural
landscape in 14-vertex clusters of
silicon, M@Si14 : when two
bonding paradigms collide
X. Jin, V.
Arcisauskaite and J.E. McGrady
Dalton Trans. ,
2017, 46 , 11636
(153) A
multiconfigurational approach to the
electronic structure of trichromium
extended metal atom chains
M. Spivak, V.
Arcisauskaite, X. Lopez, J.E. McGrady
and C. de Graaf,
Dalton Trans. ,
2017, 46 , 6202
(152) A Redox-Induced
Spin-State Cascade in a Mixed-Valent
Fe3 (μ3 -O)
Triangle
E.V. Govor, K.
Al-Ameed, I. Chakraborty, C.S. Coste,
O. Govor, Y. Sanakis, J.E. McGrady and
R.G. Raptis
Angew. Chem. Int.
Ed. , 2017, 56 , 582
(151) Coupled electronic
and magnetic phase transition in the
infinite-layer phase LaSrNiRuO4
M. Amano Patino, D.
Zeng, R. Bower, J. E. McGrady, M. A.
Hayward
Inorg. Chem. ,
2016, 55 , 9012
(150) Electronic
Properties of Endohedral Clusters of
Group 14
V. Arcisauskaite, X.
Jin, J.M. Goicoechea and J.E. McGrady
Structure and
Bonding , 2016, 169 , 181
(149) Ambient-temperature
synthesis of
2-phosphathioethynolate, PCS- ,
and the ligand properties of ECX-
(E = N, P; X = O, S)
A. R. Jupp, M. B.
Geeson, J. E. McGrady, J. M.
Goicoechea
Eur. J. Inorg.
Chem. , 2016, 2016 , 639
(148) Probing the
structure, dynamics, and bonding of
coinage metal complexes of white
phosphorus
L. C. Forfar, D.
Zeng, M. Green, J. E. McGrady, C. A.
Russell
Chem. Eur. J. ,
2016, 22 , 5397
(147) Biradical character
in the ground state of [Mn@Si12 ]+ :
a DFT and CASPT2 study
V. Arcisauskaite, D.
Fijan, C. de Graaf, M. Spivak, J. E.
McGrady
Phys. Chem. Chem.
Phys. , 2016, 18 , 24006
(146) Accessing iron
amides from dimesityliron
J. Sundberg, M. S.
Vada, J. E. McGrady, P. M.
Björemarkc, M. Håkanssonc, C. J.
McKenzie
J. Org. Chem. ,
2015, 786 , 40
(145) A trigonal
prismatic Cu6 -pyrazolatocomplex
containing a μ6 -F
ligand
L. Mathivathanan,
K. Al-Ameed, K. Lazarou, Z.
Trávníček, Y. Sanakis, R. Herchel,
J. E. McGrady, R. G. Raptis
Dalton Trans. ,
2015, 44 , 20685
(144) Structure and
bonding in a bimetallic endohedral
cage, [Co2 @Ge16 ]z-
X. Jin, G.
Espinoza-Quintero, B. Below, V.
Arcisauskaite, J. M. Goicoechea, J.
E. McGrady
J. Org. Chem. ,
2015, 792 , 149
(143) On the structural
landscape in endohedral silicon
and germanium clusters, M@Si12
and M@Ge12
J. M. Goicoechea,
J. E. McGrady
Dalton Trans. ,
2015, 44 , 6755
also see Dalton
blog
(142) How formaldehyde
inhibits hydrogen evolution by
[FeFe]-hydrogenases: determination
by 13 C ENDOR of direct
Fe-C coordination and order of
electron and proton transfers
A. Bachmeier, J.
Esselborn, S. V. Hexter, T. Krämer,
K. Klein, T. Happe, J. E. McGrady,
W. K. Myers, F. A. Armstrong
J. Am. Chem.
Soc. , 2015, 137 , 5381
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Structure and bonding in
trimetallic arrays containing a
Cr-Cr quadruple bond: a challenge
to density functional theory
V. Arcisauskaite,
M. Spivak, J. E. McGrady
Inorganic
Chimica Acta. , 2015, 424 ,
293
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Synthesis and Characterization of
[Ru@Ge 12 ]3– :
An Endohedral 3-Connected Cluster
G. Espinoza-Quintero, J. C. A.
Duckworth, W. K. Myers, J. E.
McGrady, J. M. Goicoechea
J.
Am. Chem. Soc ., 2014, 136 ,
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Rationalizing and Disrupting
Fluxional Processes in Agostically
Stabilized 14-Electron
Alkyliridium Hydride Complexes
N. Phillips, L.
Treasure, N. H. Rees, R. Tirfoin, J.
E. McGrady, S. Aldridge
Eur.
J. Inorg. Chem ., 2014, 28 ,
4877.
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β-H Abstraction/1,3-CH Bond
Addition as a Mechanism for the
Activation of CH Bonds at Early
Transition Metal Centers
Organometallics ,
2014, 33 , 7270-7278.
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On the coordination chemistry of
phosphinecarboxamide: assessing
ligand basicity
M. B. Geeson, A. R.
Jupp, J. E. McGrady, J. M.
Goicoechea
Chem.
Commun ., 2014, 50 ,
12281-12284.
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Hydrogen Activation by an Aromatic
Triphosphabenzene
L. E. Longobardi,
C. A. Russell, M. Green, N. S.
Townsend, K. Wang, A. J. Holmes, S.
B. Duckett, J. E. McGrady and D. W.
Stephan
J. Am. Chem. Soc. ,
2014, 136 , 13453-13457.
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Double exchange in a mixed-valent
octanuclear iron cluster, [Fe8 (mu4 -O4 )(mu4 -Cl-pz)12 Cl4 ]1-
E. M. Zueva, R.
Herchel, S. A. Borshch, E. V. Govor,
W. M. C. Sameera, R. McDonald, J.
Singleton, J. Kryzstek, Z.
Travnicek, Y. Sanakis, J. E.
McGrady, R. G. Raptis
Dalton
Trans ., 2014, 43 ,
11269-11276
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Redox Noninnocence in
Coordinated
2-(Arylazo)pyridines: Steric
Control of Ligand-Based
Redox Processes in Cobalt
Complexes
P. Ghosh, S.
Samanta, S. K. Roy, S. Joy, T.
Krämer, J. E. McGrady, S.
Goswami
Inorg. Chem .,
2013, 52 , 14040-14049
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A polycyclic borazine
radical cation: [1,2-B2 {1,2-(MeN)2 C6 H4 }2 )].+
X. C. Xie, C.
J. Adams, M. A. M. Al-Ibadi,
J. E. McGrady, N. C. Norman,
C. A. Russell
Chem. Comm. ,
2013, 49 , 10364-10366
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Can heterometallic
1-dimensional chains support
current rectification?
D.
DeBrincat, O. Keers, J. E.
McGrady
Chem.
Comm. , 2013, 49 ,
9116-9118
(131)
Structural trends in
ten-vertex endohedral
clusters, M@E10
and the synthesis of a new
member of the family, [FeSn10 ]3-
T. Krämer,
J. C. A. Duckworth, M. D.
Ingram, B. Zhou, J. E.
McGrady, J. M. Goicoechea
Dalton
Trans. , 2013, 42(34) ,
12120-12129
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Tuning affinity and
reversibility for O2
binding in dinuclear Co(II)
complexes
M. S. Vad,
F. B. Johansson, R. K.
Seidler-Egdal, J. E. McGrady,
S. M. Novikov, S. I.
Bozhevolnyi, A. D. Bond, C. J.
McKenzie
Dalton
Trans. , 2013, 42(27) ,
1838-1844
(129)
SrFe0.5 Ru0.5 O2 :
square-planar Ru2+
in an extended oxide
F. Denis
Romero, S. J. Burr, J. E.
McGrady, D. Gianolio, G.
Cibin, M. A. Hayward
J. Am.
Chem. Soc. , 2013, 135(5) ,
1838-1844
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Low-symmetry distortions in
Extended Metal Atom Chains
(EMACs): Origins and
consequences for electron
transport
V. P.
Georgiev, P. J. Mohan, D.
DeBrincat, J. E. McGrady
Coord.
Chem. Rev. , 2013, 257(1) ,
290-298
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Metal-metal bonds
J. E.
McGrady, Edited by J. Reedijk
Encyclopedia
of Inorganic Chemistry,
Wiley , 2013, 321-338
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Characterisation of
tri-ruthenium
dihydride complexes
through the
computation of NMR
parameters
M. A.
M. Al-Ibadi, S. B.
Duckett, J. E. McGrady
Dalton
Trans. , 2012, 41(15) ,
4618-4625
(125) Insertion of
allenes into the Pd-C
bond of
ortho-palladated
primary arylamines of
biological relevance:
phenethylamine,
phentermine,
(L)-phenylalanine
methyl ester, and
(L)-tryptophan methyl
ester. Synthesis of
tetrahydro-3-benzazepines
and their salts
J.-A.
Garcia-Lopez, I.
Saura-Llamas, J. E.
McGrady, D. Bautista, J.
Vicente
Organometallics ,
2012, 31(23) ,
8333-8347
(124) Inhibition of
[FeFe]-hydrogenases by
formaldehyde and wider
mechanistic
implications for
biohydrogen activation
C. E.
Foster, T. Krämer, A. F.
Wait, A. Parkin, D. P.
Jennings, T. Happe, J.
E. McGrady, F. A.
Armstrong
J.
Am. Chem. Soc. ,
2012, 134(17) ,
7553-7557
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Transition-metal-mediated
activation of the
heptaarsenide
trianion: isolation of
a
diaryltetraarsenabutadienediide
C. M.
Knapp, B. H. Westcott,
M. A. C. Raybould, J. E.
McGrady, J. M.
Goicoechea
Chem.
Comm. , 2012, 48 ,
12183-12185
(122)
An aqueous non-heme
Fe(IV)oxo complex with
a basic group in the
second coordination
sphere
M. S.
Vad, A. Lennartson, A.
Nielsen, J. Harmer, J.
E. McGrady, C. Frandsen,
S. Morup, C. J. McKenzie
Chem.
Comm. , 2012, 48 ,
10880-10882
(121)
Co(η5 -P5 ){η2 -P2 H(mes)}]2- :
A
phospha-organometallic
complex obtained by
the
transition-metal-mediated
activation of the
heptaphosphide
trianion
C. M.
Knapp, B. H. Westcott,
M. A. C. Raybould, J. E.
McGrady, J. M.
Goicoechea
Angew.
Chem. Int. Ed. ,
2012, 51(36) ,
9097-9100
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A combined
experimental and
computational study of
the magnetic
superexchange within a
triangular (μ3 -O)-pyrazolato-FeIII 3
complex
W. M.
C. Sameera, D. M.
Pinero, R. Herchel, Y.
Sanakis, J. E. McGrady,
R. G. Raptis, E. M.
Zueva
Eur.
J. Inorg. Chem. ,
2012, 2012(21) ,
3500-3506
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A homologous series of
eirst-row
transition-metal
complexes of
2,2'-bipyridine and
their ligand radical
derivatives: Trends in
structure, magnetism,
and bonding
M.
Irwin, L. R. Doyle, T.
Krämer, R. Herchel, J.
E. McGrady, J. M.
Goicoechea
Inorg.
Chem. , 2012, 51(22) ,
12301-12312
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Electron transport
through molecular
wires based on a
face-shared
bioctahedral motif
V.
Mistry, V. P. Georgiev,
J. E. McGrady
C.
R. Chim. , 2012, 15(2-3) ,
176-183
(117)
Periodic trends in
electron transport
through extended metal
atom chains:
comparison of Ru3 (dpa)4 (NCS)2
with its first-row
analogues
P. J.
Mohan, V. P. Georgiev,
J. E. McGrady
Chem.
Sci. , 2012, 3(4) ,
1319-1329
(116) Attenuation of
conductance in cobalt
extended metal atom
chains
V. P.
Georgiev, W. M. C.
Sameera, J. E. McGrady
J.
Phys. Chem. C. ,
2012, 116(38) ,
20163-20172
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Aromatic versus
benzylic CH bond
activation of
alkylaromatics by
a transient
η2-cyclopropene
complex
C.
Boulho, L.
Vendier, M.
Etienne, A.
Locati, F.
Maseras, J. E.
McGrady
Organometallics ,
2011, 30(15) ,
3999-4007
(114)
The
interaction of
gold(I)
cations with
1,3-dienes
R. A.
Sanguramath, T.
N. Hooper, C. P.
Butts, M. Green,
J. E. McGrady,
C. A. Russell
Angew.
Chem. Int. Ed. ,
2011, 50(33) ,
7592-7595
(113)
Energetics of
halogen
bonding of
group 10 metal
fluoride
complexes
T. Beweries, L.
Brammer, N. A.
Jasim, J. E.
McGrady, R. N.
Perutz, A. C.
Whitwood
J.
Am. Chem. Soc. ,
2011, 133(36) ,
14338-14348
(112)
C-F and C-H
bond
activation of
fluorobenzenes
and
fluoropyridines
at transition
metal centers:
how fluorine
tips the
scales
E. Clot, O.
Eisenstein, N.
Jasim, S. A.
MacGregor, J. E.
McGrady, R. N.
Perutz
Acc.
Chem. Res. ,
2011, 44(5) ,
333-348
(111)
Switching on
oxygen
activation by
cobalt
complexes of
pentadentate
ligands
M. S. Vad, A.
Nielsen, A.
Lennartson, A.
D. Bond, J. E.
McGrady, C. J.
McKenzie
Dalton
Trans. ,
2011, 40(40) ,
10698-10707
(110)
On the
mechanism of
water
oxidation by a
bimetallic
manganese
catalyst: A
density
functional
study
W. M. C.
Sameera, C. J.
McKenzie, J. E.
McGrady
Dalton
Trans. ,
2011, 40(15) ,
3859-3870
(109)
Isolation and
assessment of
the molecular
and electronic
structures of
azo-anion-radical
complexes of
chromium and
molybdenum.
Experimental
and
theoretical
characterization
of complete
electron-transfer
series
S. Joy, T.
Krämer, N. D.
Paul, P.
Banerjee, J. E.
McGrady, S.
Goswami
Inorg.
Chem. ,
2011, 50(20) ,
9993-10004
(108)
A highly
distorted
open-shell
endohedral
zintl cluster:
[Mn@Pb12 ]3-
Zhou, Binbin, T.
Krämer, A. L.
Thompson, J. E.
McGrady, J. M.
Goicoechea
Inorg.
Chem. ,
2011, 50(17) ,
8028-8037
(107)
On the
structural and
electronic
properties of
[Zn2 (4,4'-bipyridine)(mes)4 ]n-
(n = 0-2), a
homologous
series of
bimetallic
complexes
bridged by
neutral,
anionic, and
dianionic
4,4'-bipyridine
M. Irwin, T.
Krämer, J. E.
McGrady, J. M.
Goicoechea
Inorg.
Chem. ,
2011, 50(11) ,
5006-5014
(106)
Influence of
low-symmetry
distortions on
electron
transport
through metal
atom chains:
when is a
molecular wire
really broken?
V. P. Georgiev,
J. E. McGrady
J.
Am. Chem. Soc. ,
2011, 133(32) ,
12590-12599
(105)
Probing the
intrinisic
structure and
dynamics of
aminoborane
coordination
at late
transition
metal centers:
mono(σ-BH)
binding in
[CpRu(PR3 )2 (H2 BNCy2 )]+
D. Vidovic, D.
A. Addy, T.
Krämer, J. E.
McGrady, S.
Aldridge
J.
Am. Chem. Soc. ,
2011, 133 ,
8494-8497
(104)
On the
structural and
electronic
properties of
[Zn2 (4,4'-bipyridine)(mes)4 ]n n =
0-2), a
homologous
series of
bimetallic
complexes
bridged by
neutral,
anionic and
dianionic
4,4'-bipyridine
M. Irwin, T.
Krämer, J. E.
McGrady, J. M.
Goicoechea
Inorg.
Chem. ,
2011, 50 ,
5005-5014
(103)
{Rh(PiBu3 )2 }+
fragments
ligated to
arenes: from
benzene to
polyaromatic
hydrocarbons,
Part II:
computational
analysis of
pathways for
haptotropic
migration
A. Woolf, M. A.
M. Alibadi, A.
B. Chaplin, J.
E. McGrady, A.
S. Weller
Eur.
J. Inorg.
Chem. ,
2011, 1629-1634
(102)
{Rh(PiBu3 )2 }+
fragments
ligated to
arenes: from
benzene to
polyaromatic
hydrocarbons,
Part I: an
experimental
approach
A. Woolf, A. B.
Chaplin, J. E.
McGrady, M. A.
M. Alibadi, N.
Rees, S. Draper,
F. Murphy, A. S.
Weller
Eur.
J. Inorg.
Chem. ,
2011, 1614-1625
(101)
Experimental
and
theoretical
mössbauer
study of an
extended
family of [Fe8 (μ4 -O)4 (μ-4-R-px)12 X4 ]
clusters
E. M. Zueva, W.
M. C. Sameera,
D. M. Piero, I.
Chakraborty, E.
Devlin, P.
Baran, K.
Lebruskova, Y.
Sanakis, J. E.
McGrady, R. G.
Raptis
Inorg.
Chem. ,
2011, 50(3) ,
1021-1029
(100)
Thermal
generation and
structures of
the
unsaturated
doubly bridged
complex [Mo2 Cp2 Cl2 (μ-SMe)2 ]
and its
quadruply
bridged isomer
[Mo2 Cp2 (μ-Cl)2 (μ-SMe)2 ]
W.-S. Ojo, J. E.
McGrady, F. Y.
Ptillon, P.
Schollhammer, J.
Talarmin
Organometallics ,
2011, 30 ,
649-652
(99)
Exchange
coupling
through
diamagnetic
[Fe(CO)4 ]2-
bridging
ligands in a
xenophilic
cluster
T. Krämer, Z.
Lin, J. E.
McGrady
Dalton
Trans. ,
2011, 40 ,
927-932
(98)
Nickel(II) and
copper(II)
complexes of
Schiff base
ligands
containing N4 O2
and N4 S2
donors with
pyrrole
terminal
binding
groups:
Synthesis,
characterization,
X-ray
structures,
DFT and
electrochemical
studies
A.
A. Khandar, C.
Cardin, S. A.
Hosseini-Yazdi,
J. E. McGrady,
M. Abedi, S.
A. Zarei, Y.
Gan
Inorg.
Chim. Acta. ,
2010, 363(14) ,
4080-4087
(97)
C-H Bond
activation of
benzene by
unsaturated η2 -cyclopropene
and η2 -benzyne
complexes of
niobium
C. Boulho, P.
Oulié L.
Vendier, M.
Etienne, V.
Pimienta, A.
Locati, F.
Bessac, F.
Maseras, D. A.
Pantazis, J.
E. McGrady
J.
Am. Chem. Soc. ,
2010, 132 ,
14239-14250
(96)
Dioxygen activation by mixed valent dirhodium complexes
of redox
non-innocent
azoaromatic
ligands
N. D. Paul, T.
Krämer, J. E.
McGrady, S.
Goswami
Chem.
Comm. ,
2010, 46 ,
7124-7126.
(95)
Synthesis and characterisation of the persistent
radical [BCl2 (bipy)]•
S. M. Mansell,
C. J. Adams,
G. Bramham, M.
F. Haddow, W.
Kaim, N. C.
Norman, J. E.
McGrady, C. A.
Russell, S. J.
Udeena
Chem.
Comm. ,
2010, 46 ,
5070-5072.
(94)
Experimental and computational study of the structural
and dlectronic
properties of
FeII (2,2'-bipyridine)(mes)2
and [FeII (2,2'-bipyridine)(mes)2 ]- ,
a complex
containing a
2,2'-bipyridyl
radical anion
M. Irwin, R.
K. Jenkins, M.
S. Denning, T.
Krämer, F.
Grandjean, G.
J. Long, R.
Herchel, J. E.
McGrady, J. M.
Goicoechea
Inorg.
Chem ,
2010, 49 ,
6160-6171.
(93)
Efficient spin filtering through cobalt-based extended
metal atom
chains
V. P.
Georgiev, J.
E. McGrady
Inorg.
Chem ,
2010,
49(12) ,
5591- 5597.
(92) Selective activation of the ortho C-F bond in
pentafluoropyridine
by zerovalent
nickel:
Reaction via a
metallophosphorane
intermediate
stabilized by
neighboring
group
assistance
from the
pyridyl
nitrogen
A. Nova, M.
Reinhold,
Perutz, N.
Robin, S. A.
MacGregor, J.
E. McGrady
Organometallics 2010, 29(7) , 1824 - 1831.
(91) [Pb9 CdCdPb9 ]6- : A
zintl cluster
anion with an
unsupported
cadmium-cadmium
bond.
B.
Zhou, M. S.
Denning, T. A.
D. Chapman, J.
E. McGrady, J.
M. Goicoechea
Chem.Commun.
2009, 46
, 7221.
(90) Synthesis, structure and reactivity of stable
homoleptic
gold(I) alkene
cations
T. N. Hooper,
C. P. Butts,
M. Green, M.
F. Haddow, J.
E. McGrady and
C. A. Russell
Eur.
J. Chem. ,
2009, 45
, 12196.
(89) C-C coupling constants, J CC , are
reliable
probes for
alpha-C-C
agostic
structures
C. Boulho, T.
Keys, Y.
Coppel, L.
Vendier, M.
Etienne, A.
Locati, F.
Bessac, F.
Maseras, D. A.
Pantazis, J.
E. McGrady
Organometallics. ,
2009, 28
, 940.
(88) 1,1- and 1,2-isomers of the diborane(4) compound B2 {1,2-(NH)2 C6 H4 }2
and a TCNQ
Co-crystal of
the 1,1-isomer
M. A. M.
Alibadi, A. S.
Batsanov, G.
Bramham, J. P.
H. Charmant,
M. F. Haddow,
L. MacKay, S.
M. Mansell, J.
E. McGrady, N.
C. Norman, A.
Roffey, C. A.
Russell
Dalton
Trans. ,
2009, 5348.
(87) Synthesis and structural characterisation of stable
cationic
gold(I) alkene
complexes
T. N. Hooper,
M. Green, J.
E. McGrady, J.
R. Patel, C.
A. Russell
Chem.
Commun. ,
2009, 3877.
(86) Electronic structure and magnetic properties of a
trigonal
prismatic CuII 6
cluster
E. M. Zueva,
M. M. Petrova,
R. Herchel, Z.
Travnicek, R.
G. Raptis, L.
Mathivathanan,
J. E. McGrady
Dalton
Trans. ,
2009, 5924.
(85)
Electronic
structure of
metal-metal
bonds
J. E. McGrady
Encyclopedia
of Inorganic
Chemistry ,
2009.
(84) Agostic interactions in alkyl derivatives of sterically
hindered
tris(pyrazolyl)borate
complexes of
niobium
M. Etienne, J.
E. McGrady, F.
Maseras
Coord.
Chem. Rev. ,
2009, 253 ,
635.
(83)
A
proton-triggered
cascade
reaction
involving a
heavy p-block
multiple bond:
Transformation
of the
diphosphene C5 Me5 P=PC5 Me5
into the
cationic cage
[C10 Me10 P2 H](+)
O. C. Presly,
T. J. Davin,
M. Green, R.
J. Kilby, S.
M. Mansell, J.
E. McGrady, C.
A. Russell
Eur.
J. Inorg.
Chem. ,
2008, 4511.
(82)
Competing C-F
activation
pathways in
the reaction
of Pt(0) with
fluoropyridines:
Phosphine-assistance
versus
oxidative
addition
A. Nova, S.
Erhardt, N. A.
Jasim, R. N.
Perutz, S. A.
Macgregor, J.
E. McGrady, A.
C. Whitwood
J.
Am. Chem. Soc. ,
2008, 130,
15499.
(81)
On the role of
the indenyl
effect in
controlling
intramolecular
hydride
transfer in
iron carbonyl
complexes
H. Ahmed, J.
E. McGrady
J.
Org. Chem. ,
2008, 623,
3697.
(80) The role of substrate in unmasking oxyl character in
oxomanganese
complexes: the
key to
selectivity?
W. M. C.
Sameera, J. E.
McGrady
Dalton
Trans. ,
2008, 6141.
(79) On
the oxidation
of alkyl and
aryl sulfides
by [(Me3 TACN)MnV O(OH)2 ]+ :
A density
functional
study
A.
E. Anastasi,
P. H. Walton,
J. R. L.
Smith, W. M.
C. Sameera, J.
E. McGrady
Inorg.
Chim. Acta ,
2008, 361 ,
1079.
(78) On the
origin of α -
and β -agostic
distortions in
early-transition-metal
alkyl
complexes
D.
A. Pantazis,
J. E. McGrady,
M. Besora, F.
Maseras, M.
Etienne
Organometallics ,
2008, 27 ,
1128.
(77)
1,2-Diphosphinobenzene
as a synthon
for the
1,2,3-triphospha-
and
2-arsa-1,3-diphosphaindenyl
anions and a
stable organo
derivative of
the P8
unit of
Hittorf's
phosphorus
C.
P. Butts, M.
Green, T. N.
Hooper, R. J.
Kilby, J. E.
McGrady, D. A.
Pantazis, C.
A. Russell
Chem.
Commun. ,
2008, 856.
(76) A
re-evaluation
of the
two-step spin
crossover in
the trinuclear
cation [Co3 (dipyridylamido)4 Cl2 ]+
D.
A. Pantazis,
C. A. Murillo,
J. E. McGrady
Dalton
Trans. ,
2008, 5 ,
608.
(75) Synthesis,
characterization,
and study of
octanuclear
iron-oxo
clusters
containing a
redox-active
Fe4 O4 -cubane
core
P.
Baran, R.
Boca, I.
Chakraborty,
J.
Giapintzakis,
R. Herchel, Q.
Huang, J. E.
McGrady, R. G.
Raptis, Y.
Sanakis, A.
Simopoulos
Inorg.
Chem. ,
2008, 47 ,
645.
(74)
Electrochemical
and
theoretical
investigations
of the
reduction of
[Fe2 (CO)5 L{μ-SCH2 XCH2 S}]
complexes
related to
[FeFe]
hydrogenase
J.-F.
Capon, S.
Ezzaher, F.
Gloaguen, F.
Y. Petillon,
P.
Schollhammer,
J. Talarmin,
T. J. Davin,
J. E. McGrady,
K. W. Muir
New.
J. Chem. ,
2007, 31 ,
2052.
(73) Electronic
structure of
bispidine
iron(IV) oxo
complexes
A.
E. Anastasi,
P. Comba, J.
E. McGrady, A.
Lienke, H.
Rohwer
Inorg.
Chem. ,
2007, 46 ,
6420.
(72) Critical
role of the
correlation
functional in
DFT
descriptions
of an agostic
niobium
complex
D.
A. Pantazis,
J. E. McGrady,
F. Maseras, M.
Etienne
J.
Chem. Theory
Comput. ,
2007, 3 ,
1329.
(71)
Evidence for a SN 2-type pathway for
phosphine
exchange in
phosphine-phosphenium
cations, [R2 PPR'3 ]+
J.
M. Slattery,
C. Fish, M.
Green, T. N.
Hooper, J. C.
Jeffery, R. J.
Kilby, J. M.
Lynam, J. E.
McGrady, D. A.
Pantazis, C.
A. Russell, C.
E. Willans
Chem.-Eur.
J. , 2007,
13 ,
6967.
(70)
Competing radical and non-radical pathways for the
decomposition
of LFeII (H2 O2 )
complexes: a
density
functional
study
A.
E. Anastasi,
A. Lienke, P.
Comba, H.
Rohwer, J. E.
McGrady
Eur.
J. Inorg.
Chem. ,
2007, 65.
(69)
Synthesis and computational studies of palladium(I)
dimers Pd2 X2 (Pt 2 Ph)2 (X=Br,I):
phenyl vs
halide
bridging modes
U.
Christmann, D.
A. Pantazis,
J.
Benet-Buchholz,
J. E. McGrady,
F. Maseras, R.
Vilar
Organometallics ,
2006, 25 ,
5990.
(68)
A main group substituted analogue of housene: the
subtle
influence of
the inert pair
effect in
group 15
clusters
C.
Fish, M.
Green, J. C.
Jeffery, R. J.
Kilby, J. M.
Lynam, J. E.
McGrady, D. A.
Pantazis, C.
A. Russell, C.
E. Willans
Angew.
Chem. Int. Ed. ,
2006, 45 ,
6685.
(67)
A new reaction pathway in organophosphorus chemistry:
Competing SN 2
and AE'
pathways for
nucleophilic
attack at a
phosphorus-carbon
cage compound
C.
Fish, M.
Green, R. J.
Kilby, J. M.
Lynam, J. E.
McGrady, D. A.
Pantazis, C.
A. Russell, A.
C. Whitwood,
C. E. Willans
Angew.
Chem. Int. Ed. ,
2006, 45 ,
3628.
(66) Experimental and theoretical investigations of new
dinuclear
palladium
complexes as
precatalysts
for the
amination of
aryl chlorides
U.
Christmann, D.
A. Pantazis,
J.
Benet-Buchholz,
J. E. McGrady,
F. Maseras, R.
Vilar
J.
Am. Chem. Soc. ,
2006, 128 ,
6376.
(65)
A three-state model for the polymorphism in linear
tricobalt
compounds
D.
A. Pantazis,
J. E. McGrady
J.
Am. Chem. Soc. ,
2006, 128 ,
4128.
(64)
Cationic phosphorus-carbon-pnictogen cages isolobal to
[C5 R5 ]+
C.
Fish, M.
Green, J. C.
Jeffery, R. J.
Kilby, J. M.
Lynam, J. E.
McGrady, D. A.
Pantazis, C.
A. Russell, C.
E. Willans
Chem.
Commun. ,
2006, 1375.
(63)
Structure and bonding in a cyclobutyl
tris(pyrazolyl)boratoniobium
complex and
the variation
in agostic
behaviour with
ring size in
the series
TpMe2 NbCl(c -Cn 2n -1 )(MeCCMe),
n = 3-6
M.
Besora, F.
Maseras, J. E.
McGrady, P.
Oulié D. H.
Dinh, C.
Duhayon, M.
Etienne
Dalton
Trans. ,
2006, 2362.
(62)
Contrasting photochemical and thermal reactivity of
Ru(CO)2 (PPh3 )(dppe)
towards
hydrogen
rationalised
by
parahydrogen
NMR and DFT
studies
D.
Blazina, J. P.
Dunne, S.
Aiken, S. B.
Duckett, C.
Elkington, J.
E. McGrady, R.
Poli, S. J.
Walton, M. S.
Anwar, J. A.
Jones, H. A.
Carteret
Dalton
Trans. ,
2006, 2072.
(61)
Catalytic alcohol oxidation by an unsymmetrical
5-coordinate
copper
complex:
electronic
structure and
mechanism
E.
Zueva, P. H.
Walton, J. E.
McGrady
Dalton
Trans. ,
2006, 159.
(60)
Catalytic hydrogenolysis of alkyl halides by
sulfido-bridged
molybdenum
clusters: A
density
functional
study
J.
E. McGrady, J.
Garcia
J.
Organomet.
Chem. ,
2005, 690 ,
5206.
(59)
Transformations and Agostic Interactions of Hydrocarbyl
Ligands Bonded
to the
Sulfur-Rich
Dimolybdenum
Site {Mo2 Cp2 (μ-SMe)3 }:
Chemical and
Electrochemical
Formation of
μ-Alkyl and
μ-Vinyl
Compounds from
a μ-Alkylidene
Derivative
N.
Cabon, A. Le
Goff, C. Le
Roy, F. Y.
Petillon, P.
Schollhammer,
J. Talarmin,
J. E. McGrady,
K. W. Muir
Organometallics ,
2005, 24 ,
6268.
(58)
First structural characterization of a delocalized,
mixed-valent,
triangular Cu3 7+
species:
chemical and
electrochemical
oxidation of a
CuII 3 (μ3 -O)
pyrazolate and
electronic
structure of
the oxidation
product
G.
Mezei, J. E.
McGrady, R. G.
Raptis
Inorg.
Chem. ,
2005, 44 ,
7271.
(57)
An electronic perspective on the reduction of an N=N
double bond at
a conserved
dimolybdenum
core
J.
K. Padden
Metzker, J. E.
McGrady
Chem.
Eur. J. ,
2004, 10 ,
6447.
(56)
Structure and bonding in the isoelectronic series Cn Hn P5–n + :
is phosphorus
a carbon copy?
D.
A. Pantazis,
J. E. McGrady,
J. M. Lynam,
C. A. Russell,
M. Green
Dalton
Trans. ,
2004, 2080.
(55)
A comparison of C–F and C–H bond activation by
zerovalent Ni
and Pt: a
density
functional
study
M.
Reinhold, J.
E. McGrady, R.
N. Perutz
J.
Am. Chem. Soc. ,
2004, 126 ,
5268.
(54)
A unified approach to electron counting in main-group
clusters
J.
E. McGrady
J.
Chem. Educ. ,
2004, 81 ,
733.
(53)
Decomposition of [2-Pyr(SiMe3 )2 C]2 SbCl
into the
stibaalkene
[2-Pyr(SiMe3 )2 C-Sb=C(SiMe3 )2-Pyr]:
Solid,
solution, and
ab initio
study
P.
C. Andrews, J.
E. McGrady, P.
J. Nichols
Organometallics ,
2004, 23 ,
446.
(52)
On the nature of the bonding in 1:1 adducts of O2
D.
A. Pantazis,
J. E. McGrady
Inorg.
Chem. ,
2003, 42 ,
7734.
(51)
C–H and C–C agostic interactions in cycloalkyl
tris(pyrazolyl)boratoniobium
complexes
J.
Jaffart, M. L.
Cole, M.
Etienne, M.
Reinhold, J.
E. McGrady, F.
Maseras
Dalton
Trans. ,
2003, 4057.
(50)
A comparison of the Still-Gennari and Ando
HWE-methodologies
with
α,β-unsaturated
aldehydes;
unexpected
results with
stannyl
substituted
systems
X.
Franci, S. L.
X. Martina, J.
E. McGrady, M.
R. Webb, C.
Donald, R. J.
K. Taylor
Tetrahedron
Lett. ,
2003, 44 ,
7735.
(49)
On the electronic origins of structural isomerism in
the
iron-sulfur
cubane, [(C5 H5 )4 Fe4 S4 ]2+
S.
Z.
Knottenbelt,
J. E. McGrady
J.
Am. Chem. Soc. ,
2003, 125 ,
9846.
(48)
Selective preparation of the [3,5-t Bu2 -1,2,4-C2 P3 ]–
anion and the
synthesis and
structure of
the novel
cationic
species
nido-[3,5-t Bu2
-1,2,4-C2 P3 ]+
isoelectronic
with [C5 R5 ]+
J.
M. Lynam, M.
C. Copsey, M.
Green, J. C.
Jeffrey, J. E.
McGrady, C. A.
Russell, J. M.
Slattery, A.
C. Swain
Angew.
Chem. Int. Ed. ,
2003, 42 ,
2778.
(47) An unprecedented α-C–C agostic interaction in a
cyclopropyl
tris(pyrazolyl)boratoniobium
complex
J.
Jaffart, M.
Etienne, M.
Reinhold, J.
E. McGrady, F.
Maseras
Chem.
Commun. ,
2003, 8776.
(46)
The interplay between steric repulsions and metal-metal
bonding in [Ru2 (μ-Cl)3 (PR3 )6 ]z+ ,
R = H, Me, Et,
z = 1, 2, 3
S.
Z.
Knottenbelt,
G. A. Heath,
J. E. McGrady
Dalton
Trans. ,
2003, 227.
(45)
Quantifying the effects of high-spin/low-spin crossover
on electron
delocalisation
in d5 d5 M2 Cl9 3– (M
= Fe, Ru, Os)
dimers
R.
Stranger, T.
Lovell, J. E.
McGrady
Polyhedron ,
2002, 21 ,
1969.
(44) Metal–benzene and metal–CO bond energies in neutral and
ionic C6 H6 Cr(CO)3 studied
by threshold
photoelectron-photoion
coincidence
spectroscopy
and DFT theory
Y.
Li, J. E.
McGrady, T.
Baer
J.
Am. Chem. Soc. ,
2002, 124 ,
4487.
(43) A density functional study of oxygen activation by
unsaturated
complexes,
[M(bipy)2 ]2+ ,
M = Cr and Fe
P.
R. Howe, J. E.
McGrady, C. J.
McKenzie
Inorg.
Chem. ,
2002, 41 ,
2026.
(42)
Stable formally zerovalent and diamagnetic monovalent
niobium and
tantalum
complexes
based on
diazadiene
ligands
P.
J. Daff, M.
Etienne, B.
Donnadieu, S.
Z.
Knottenbelt,
J. E. McGrady
J.
Am. Chem. Soc. ,
2002, 124 ,
3818.
(41)
Competing bromination and oxidation pathways in acid
bromate
solutions: an
experimental
and
theoretical
study
G.
Rothenberg, R.
M. H.
Beadnall, J.
E. McGrady, J.
H. Clark
J.
Chem. Soc.,
Perkin Trans.
2 , 2002,
630.
(40)
Equilibria between α- and β-agostic stabilized rotamers
of secondary
alkyl niobium
complexes
J.
Jaffart, M.
Etienne, F.
Maseras, J. E.
McGrady, O.
Eisenstein
J.
Am. Chem. Soc. ,
2001, 123 ,
6000.
(39)
Coordination and oxidative addition of
octafluoronaphthalene
at a nickel
centre:
isolation of
an
intermediate
in C–F
activation
T.
Braun, L.
Cronin, C.L.
Higgitt, J. E.
McGrady, R. N.
Perutz, M.
Reinhold
New.
J. Chem. ,
2001, 25 ,
19.
(38)
Mutual interdependence of spin crossover and
metal-metal
bond formation
in M2 Cl9 3– (M=Fe,
Ru, Os)
T.
Lovell, R.
Stranger, J.
E. McGrady
Inorg.
Chem. ,
2001, 40 ,
39.
(37)
Intramolecular N... E interactions in
N-functionalised
alkyl
complexes RECl2 (E
= P, As, Sb, R
=
6-Me-2-Pyr(SiMe3 )2 C– )
T.
R. van den
Ancker, P. C.
Andrews, S. J.
King, J. E.
McGrady, C. L.
Raston, B. A.
Roberts, B. W.
Skelton, A. H.
White
J.
Organomet.
Chem. ,
2000, 607 ,
213.
(36)
On the structure and stability of electron deficient
species
derived from
[Cr(CO)3 (arene)]
J.
E. McGrady, P.
J. Dyson
J.
Organomet.
Chem. ,
2000, 607 ,
203.
(35)
The dichloro(pentamethylcyclopentadienyl) ruthenium
dimer:
bond-stretch
or spin-state
isomerism?
J.
E. McGrady
Angew.
Chem. Int. Ed. ,
2000, 39 ,
3077.
(34)
Generation of supraclusters and nanoclusters using
laser
desorption/ionisation
mass
spectrometry
P.
J. Dyson, J.
E. McGrady, M.
Reinhold, B.
F. G. Johnson,
J. S. McIndoe,
P. R. R.
Langridge-Smith
J.
Clust. Sci. ,
2000, 11 ,
391.
(33)
Activation of H2 by
halogenocarbonylbis(phosphine)rhodium(I)
complexes: the
use of
parahydrogen
induced
polarisation
to detect
species
present at low
concentration
P.
D. Morran, S.
B. Duckett, P.
R. Howe, J. E.
McGrady, S. A.
Colebrooke, R.
Eisenberg, M.
G. Partridge,
J. A. B.
Lohman
J.
Chem. Soc.,
Dalton Trans. ,
1999, 3949.
(32)
Metal-metal bonding in M2 Cl6 (H2 PCH2 PH2 )2 ,
M2 Cl6 (PH3 )4 ,
and M2 Cl10 4– (M
= Cr, Mo, W)
edge-shared
dimer systems
R.
Stranger, T.
Lovell, J. E.
McGrady
Inorg.
Chem. ,
1999, 38 ,
5510.
(31) Periodic trends in metal-metal bonding in cubane
clusters, (C5 H5 )4 M4 E4 ,
[M = Cr, Mo, E
= O, S]
J.
E. McGrady
J.
Chem. Soc.,
Dalton Trans. ,
1999, 1393.
(30)
Redox-induced formation and cleavage of O–O σ and π
bonds in a
peroxo-bridged
manganese
dimer: a
density
functional
study
J.
E. McGrady, R.
Stranger
Inorg.
Chem. ,
1999, 38 ,
550.
(29)
Simulation of ethylene insertion in an aluminium
catalyst
M.
Reinhold, J.
E. McGrady, R.
J. Meier
J.
Chem. Soc.,
Dalton Trans. ,
1999, 487.
(28)
Metal-metal bonding in d1 d1 and d2 d2 bioctahedral
dimer systems:
a density
functional
study of
face-shared M2 X9 3– (M
= Ti, Zr, Hf,
V, Nb, Ta)
complexes
R.
Stranger, J.
E. McGrady, T.
Lovell
Inorg.
Chem. ,
1998, 37 ,
6795.
(27) Observing and modelling energetically close α- and
β-carbon–hydrogen
agostic
interactions
in an
isopropyl
tris(pyrazolyl)boratoniobium
complex
J.
Jaffart, R.
Mathieu, M.
Etienne, J. E.
McGrady, O.
Eisenstein, F.
Maseras
J.
Chem. Soc.,
Chem. Commun. ,
1998, 2011.
(26)
Dissociative and nondissociative pathways in the endo
to exo
isomerization
of
tetramethyl-o -xylylene
complexes of
ruthenium and
osmium, ML3 {η4 -o -C6 Me4 (CH2 )2 }
(M = Ru, L =
PMe3 ;
M = Os, L =
PMe3 ,PMe2 Ph).
Formation of
hexamethylbenzene-1,2-diylcomplexes
by ligand
addition to
the exo-osmium
complexes
M.
A. Bennett, M.
Bown, D. C. R.
Hockless, J.
E. McGrady, H.
W. Schranz, R.
Stranger, A.
C. Willis
Organometallics ,
1998, 17 ,
3784.
(25)
Electronic structure of face- and edge-shared
bioctahedral
systems: a
comparison of
M2 Cl9 3– and
M2 Cl10 4– ,M
= Cr, Mo, W
J.
E. McGrady, R.
Stranger, T.
Lovell
Inorg.
Chem. ,
1998, 37 ,
3802.
(24)
The synthesis of arene clusters Ru6 C(CO)14 (η6 -arene)
(arene = C6 H5 CHMe2 ,C6 H5 C4 H9
and C6 H5 C3 H5 )
P.
J. Dyson, P.
Escarpa Gaede,
B. F. G.
Johnson, J. E.
McGrady, S.
Parsons
J.
Clust. Sci. ,
1997, 8 ,
533.
(23) The reactivity of [2.2.2]paracyclophane towards Cr(CO)6 :experimental
and
theoretical
considerations
P.
J. Dyson, D.
G. Humphrey,
J. E. McGrady,
P. Suman, D.
Tocher
J.
Chem. Soc.,
Dalton Trans. ,
1997, 1601.
(22) Bonding of η1 -acetylide ligands to
electron-rich
ruthenium
centres: can
electron-withdrawing
ligands induce
significant
metal-to-ligand
back-bonding?
J.
E. McGrady, T.
Lovell, R.
Stranger, M.
G. Humphrey
Organometallics ,
1997, 16 ,
4004.
(21)
Broken-symmetry and approximate spin-projected
potential
energy
surfaces for
bimetallic
systems: a
density
functional
study of M2 Cl9 ,M
= CrIII ,
MoIII ,
WIII
and ReIV
J.
E. McGrady, R.
Stranger, T.
Lovell
J.
Phys. Chem. A ,
1997, 101 ,
6265.
(20)
Redox-induced changes in the electronic structure of
di-μ-oxo
bridged
manganese
dimers, Mn2 O2 (NH3 )8 z+ ,
z = 2, 3, 4 :
an approximate
density
functional
study
J.
E. McGrady, R.
Stranger
J.
Am. Chem. Soc. ,
1997, 119 ,
8512.
(19)
Hydride bridged heterobimetallic complexes of zirconium
and aluminium
K.
Khan, C. L.
Raston, J. E.
McGrady, B. W.
Skelton, A. H.
White
Organometallics ,
1997, 16 ,
3252.
(18) Probing the balance between localisation and
delocalisation
of the
metal-based
electrons in
face-shared
bioctahedral
complexes
J.
E. McGrady, R.
Stranger, T.
Lovell
Inorg.
Chem. ,
1997, 36 ,
3242.
(17) High-nuclearity ruthenium carbonyl cluster chemistry 5.
Local density
functional,
electronic
spectra,
magnetic
susceptibility
and electron
paramagnetic
resonance
studies on
(carbido)decaruthenium
carbonyl
clusters
M.
P. Cifuentes,
M. G.
Humphrey, J.
E. McGrady, P.
Smith, R.
Stranger, K.
S. Murray, B.
Moubaraki
J.
Am. Chem. Soc. ,
1997, 119 ,
2647.
(16)
Communication between porphyrin rings in the
butadiyne-bridged
dimer
Ni(OEP)(μ-C4 )Ni(OEP):
a density
functional
study
R.
Stranger, J.
E. McGrady, D.
P. Arnold, I.
Lane, G. A.
Heath
Inorg.
Chem. ,
1996, 35 ,
7791.
(15) Density-functional study of the ground- and
excited-spin
states of [M2 Cl9 3– ](M
= Mo, W)
face-shared
dimers:
consequences
for structural
variation in A3 M2 Cl9
species
R.
Stranger, S.
A. Macgregor,
T. Lovell, J.
E. McGrady, G.
A. Heath
J.
Chem. Soc.,
Dalton Trans. ,
1996, 4485.
(14) Valence-dependent metal-metal bonding and optical
spectra in
confacial
bioctahedral
[Re2 Cl9 ]z–
(z = 1, 2, 3):
crystallographic
and
computational
characterisation
of [Re2 Cl9 ]
1–
and [Re2 Cl9 ]2–
G.
A. Heath, J.
E. McGrady, R.
G. Raptis, A.
C. Willis
Inorg.
Chem. ,
1996, 35 ,
6838.
(13) Linkage isomerism in complexes of ortho-xylylene: a
density
functional
study of the
structure and
bonding in
endo-and
exo-Ru(PH3 )(o-xylylene) .
J.
E. McGrady, R.
Stranger, M.
A. Bennett, M.
Bown
Organometallics ,
1996, 15 ,
3109.
(12) Optimised structures of bimetallic systems: a
comparison of
full- and
broken-symmetry
density
functional
calculations
T.
Lovell, R.
Stranger, J.
E. McGrady, S.
A. Macgregor
Inorg.
Chem. ,
1996, 35 ,
3079.
(11) Novel intermolecular C-H... π interactions:
an ab
initio and
density
functional
theory study
M.-F.
Fan, Z. Lin,
J. E. McGrady,
D. M. P.
Mingos
J.
Chem. Soc.,
Perkin Trans.
2 , 1996,
563.
(10) Electronic structure of [Pt2 (μ-O2 CCH
3 )4 (H2 O)
2 ]2+ using
the
quasi-relativistic
Xα-SW method;
analysis of
the
metal-metal
bonding,
assignment of
the electronic
spectrum and
comparison
with Rh2 (μ-O2 CCH
3 )4 (H2 O)
2
R.
Stranger, G.
A. Medley, J.
E. McGrady, J.
M. Garrett, T.
G. Appleton
Inorg.
Chem. ,
1996, 35 ,
2268.
(9) The role of transition metal ions in hydrogen bonded
networks: a
density
functional
molecular
orbital theory
study
J.
E. McGrady, D.
M. P. Mingos
J.
Chem. Soc.,
Perkin Trans.
2 , 1996,
355.
(8)
Comparison of the reactivity of [2.2]paracyclophane and
p-xylene
P.
J. Dyson, D.
G. Humphrey,
J. E. McGrady,
D. M. P.
Mingos, D. J.
Wilson
J.
Chem. Soc.,
Dalton Trans. ,
1995, 4039.
(7) Complementary hydrogen bonding in diamides: a study of
the influence
of remote
substituents
using density
functional
theory
J.
E. McGrady, D.
M. P. Mingos
J.
Chem. Soc.,
Perkin Trans.
2 , 1995,
2287.
(6) Multidimensional crystal engineering of bifunctional
metal
complexes
containing
complementary
triple
hydrogen bonds
A.
D. Burrows, C.
W. Chan, M. M.
Chowdhry, J.
E. McGrady, D.
M. P. Mingos
J.
Chem. Soc.,
Chem. Soc.
Rev. ,
1995, 24 ,
351.
(5) C4 -ring ligand-transfer reactions:
applications
to cluster
chemistry.
crystal
structures of
[Ru5 C(CO)13 (η-C
4 Ph4 )]
and [Ru6 C(CO)15 (η-C
4 Ph4 )]
P.
J. Dyson, S.
L. Ingham, B.
F. G. Johnson,
J. E. McGrady,
D. M. P.
Mingos, A. J.
Blake
J.
Chem. Soc.,
Dalton Trans. ,
1995, 2749.
(4)
Interpretation of the electronic spectra of the
confacial
bioctahedral
nonahalides Ru2 Cl9 3–
and Ru2 Br9 3–
using the
SCF-Xα-SW
method:
location of
the σ→σ*
transition
G.
A. Heath, J.
E. McGrady
J.
Chem. Soc.,
Dalton Trans. ,
1994, 3759.
(3) Molecular and electronic structure of the confacial
diosmium(III)
nonabromide
complex anion.
X-ray
crystallography
of Rb3 Os2 Br9
and direct
comparisons of
Os2 Br9 3–
with Ru2 Br9 3–
S.
F. Gheller, G.
A. Heath, D.
C. R.
Hockless, D.
G. Humphrey,
J. E. McGrady
Inorg.
Chem. ,
1994, 33 ,
3986.
(2)
Moments of inertia in cluster and coordination
compounds
D.
M. P. Mingos,
J. E. McGrady,
A. L. Rohl
Struct.
Bond. ,
1992, 79 ,
1.
(1)
Characterisation of the UV, visible and near-IR spectra
of the
fulleride
anions, C60 1- ,
C60 2-
and C60 3-
and the
theoretical
analysis of
the spectra of
C60 1+ ,
C60 0 ,
C60 1- ,
C60 2- ,
C60 3-
by self
consistent
field-Xα-scattered-wave
(SCF-Xα-SW)
calculations
G.
A. Heath, R.
L. Martin, J.
E. McGrady
J.
Chem. Soc.,
Chem. Commun. ,
1992, 17 ,
1272.
Physical
and
Theoretical
Chemistry
Laboratory,
South Parks
Road,
University of
Oxford,
