McGrady, John E. - University of Oxford

研究领域

The group's research interests focus on the electronic structure of inorganic systems. We apply a variety of computational methods, from semi-empirical theories such as extended Huckel theory to multi-configurational SCF to explore problems of structure, spectroscopy and reactivity. The majority of our work involves close collaboration with experimental groups involved in the study of electronic structure, magnetochemistry, electrochemistry and reactivity. Metal cluster chemistry Zintl-ion clusters Low-valent metal oxides Mechanism in organometallic chemistry Spectroscopy and Magnetism Electron Transport through Molecules

近期论文

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[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, in press. A 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 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 Lei Qiao, Chao Zhang, Cong-Cong Shu, Harry W. T. Morgan, John E. McGrady, Zhong-Ming Sun 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 Pressure-Induced Transitions in the 1-Dimensional Vanadium Oxyhydrides Sr2VO3H and Sr3V2O5H2, and Comparison to 2-Dimensional SrVO2H 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 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 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 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 Structure and Bonding in [Sb@In8Sb12]3- and [Sb@In8Sb12]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 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 Electronic Structure of Cubane-Like Vanadium-Nitrogen Cationic Clusters [V4N4]+ and [V6N6]+P. He, J.G. Zhang and J.E. McGrady Inorganics, 2019, 7, 52 B(C6F5)3 Enabled Synthesis of a Cyclic cis-Arsaphosphene M. Mehta, J.E. McGrady and J. M. Goicoechea Chem. Eur. J., 2019, 25, 5445 Structure and Bonding in Endohedral Metal Clusters X. Jin and J.E. McGrady Adv. Inorg. Chem., 2019, 73, 265 Synthesis, Structure, and Properties of the Layered Oxide Chalcogenides Sr2CuO2Cu2S2 and Sr2CuO2Cu2Se2 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 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 Sr2FeIrO4: 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 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 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 Extreme Sensitivity of a Topochemical Reaction to Cation Substitution: SrVO2H versus SrV1-xTixO1.5H1.5 M. Amano Patino, D. Zeng, S.J. Blundell, J.E. McGrady and M.A. Hayward Inorg. Chem., 2018, 57, 2890 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