研究领域

Computational Chemistry Organic Chemistry Organometallic and Inorganic Chemistry Chemical Education

In my research group, computational chemistry is used in the understanding of organic and organometallic reaction mechanisms. Quantum chemistry (both ab initio and density functional theory) is used to calculate relative energy surfaces, and electronic and magnetic properties of compounds. We obtain detailed information about the structures and energies of molecules, reactive intermediates, and transition structures, as a way of investigating reaction mechanisms and understanding and predicting experimental results. Studies have included palladium-catalysed reactions and the activation of nitrogen by transition metals

近期论文

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2016 Robinson Jr R, Shaw MF, Stranger R, Yates BF, 'Theoretical study of the mechanism for the sequential N-O and N-N bond cleavage within N2O adducts of N-heterocyclic carbenes by a vanadium(III) complex', Dalton Transactions, 45, (3) pp. 1047-1054. ISSN 1477-9226 (2016) [Refereed Article]DOI: 10.1039/c5dt03600c [eCite] [Details]Co-authors: Robinson Jr R; Shaw MF 2015 BabaAhmadi R, Ghanbari P, Rajabi NA, Hashmi ASK, Yates BF, et al., 'A theoretical study on the protodeauration step of the gold(I)-catalyzed organic reactions', Organometallics, 34, (13) pp. 3186-3195. ISSN 0276-7333 (2015) [Refereed Article]DOI: 10.1021/acs.organomet.5b00219 [eCite] [Details]Citations: Scopus - 6Web of Science - 5Co-authors: Ariafard A 2015 Robinson Jr R, Abbasi KK, Ariafard A, Stranger R, Yates BF, 'Sulfur dioxide activation: a theoretical investigation into dual S=O bond cleavage by three-coordinate molybdenum(III) complexes', Inorganic Chemistry, 54, (2) pp. 534-543. ISSN 0020-1669 (2015) [Refereed Article]DOI: 10.1021/ic502298j [eCite] [Details]Citations: Scopus - 1Web of Science - 1Co-authors: Robinson Jr R; Ariafard A