McDouall, Joseph - The University of Manchester

个人简介

1980-1983: BSc (Hons) Chemistry, Quenn Elizabeth College, University of London. 1983-1987: PhD Theoretical Chemistry, Kings' College, University of London. 1987-1989: Postdoctoral Research Associate, Wayne State University, Detroit, Michigan, USA. 1989-2006: Lecturer in Computational Chemistry, Department of Chemistry, University of Manchester. 2006 - 2012: Senior Lecturer, School of Chemistry, The University of Manchester. 2012 - present: Reader, School of Chemistry, The University of Manchester.

研究领域

My area of research is the development & application of theoretical & computational chemistry. All my work is entirely computational/theoretical, but there is strong collaboration with experimental groups. An introduction to this type of work can be found in the book: Computational Quantum Chemistry: Molecular Structure & Properties in Silico. (http://pubs.rsc.org/en/Content/eBook/978-1-84973-608-4#!divbookcontent) Specific areas of work include: 1) Electronic structure theory & the programming of quantum chemical methods. The electron correlation problem remains at the heart of quantum chemistry. We have a strong interest in the development of electron correlation methods & their computational implementation. Work in this area involves a mix of algorithm development, testing through application to chemical problems, numerical analysis & computer programming. 2) Modelling of organic materials for electronics applications & the computation of charge transfer rates (Marcus Theory), electronic coupling elements & charge mobilities in organic semiconductors. Organic semiconductors are lighter, more flexible, & less expensive than their inorganic counterparts. Organic electro-active materials are expected to play an important role in a range of emerging technologies, including organic solar cells, organic light-emitting diodes & organic transistors. 3) Molecular electronic structure, reaction pathways & mechanisms of systems containing transition metals, lanthanides & actinides. Transition metal systems pose particular problems for quantum chemical calculations. This is due to the existence of low lying excited electronic states which are easily accessible giving rise to complicated electronic structures. We are currently interested in the structures, energies, reactions & molecular properties (EPR hyperfine couplings, g tensors, zero field splitting constants) of first & second row transition metal systems. These systems are often of importance in the design of magnetic materials & the design of quantum computers. Lanthanide & actinide containing molecules require proper treatment of relativistic effects which have profound effects on electronic structure & properties. 4) Quantum chemical spectroscopy: The computation of EPR spectra (g shifts; hyperfine coupling; zero field splitting); NMR chemical shifts; Paramagnetic NMR of Lanthanide & Actinide Complexes; IR vibrational frequencies & intensities; UV/Vis absorption/emission & electronic circular dichroism.

近期论文

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Mingat G, McDouall J, Clayden J. Dihydrothiophenes containing quaternary stereogenic centres by sequential stereospecific rearrangements and ring-closing metathesis. CHEMICAL COMMUNICATIONS. 2014; 50(51): 6754-6757. eScholarID:243463 | DOI:10.1039/c4cc02596b Reisinger S, Bodensteiner M, Pineda E, McDouall J, Scheer M, Layfield R. Addition of pnictogen atoms to chromium(II): synthesis, structure and magnetic properties of a chromium(IV) phosphide and a chromium(III) arsenide. CHEMICAL SCIENCE. 2014; 5(6): 2443-2448. eScholarID:243461 | DOI:10.1039/c4sc00666f Joseph J.W. McDouall. Computational Quantum Chemistry. UK: RSC Publishing:2013. eScholarID:200315 Little M, Lan H, Raftery J, Morrison J, McDouall J, Yeates S, Quayle P. An Approach to the Synthesis of Functionalized Polycyclic Aromatic Hydrocarbons. EUROPEAN JOURNAL OF ORGANIC CHEMISTRY. 2013 September; 2013(27): 6038-6041. eScholarID:243462 | DOI:10.1002/ejoc.201300750 S. J Bennie, D. Collison, J J W. McDouall. Journal of Chemical Theory and Computation. In-press eScholarID:179024 Callison, J. Edge, R. de Cuba, K. R. Carr, R. H. McDouall, J. J. W. Collison, D. McInnes, E. J. L. van der Borden, W. van der Velde, K. Winfield, J. M. Lennon, D. Origin of Impurities Formed in the Polyurethane Production Chain. 1. Conditions for Chlorine Transfer from an Aryl Isocyanide Dichloride Byproduct. Industrial & Engineering Chemistry Research. 2012 February; 61(6): 2515-2523. eScholarID:170923 | DOI:10.1021/ie2013136 Solomon, S. A. Del Grosso, A. Clark, E. R. Bagutski, V. McDouall, J. J. W. Ingleson, M. J. Reactivity of Lewis Acid Activated Diaza- and Dithiaboroles in Electrophilic Arene Borylation. Organometallics. 2012 March; 31(5): 1908-1916. eScholarID:170924 | DOI:10.1021/om201228e Bennie S, Collison D, McDouall J. Electronic and Magnetic Properties of Kremer's tris-Hydroxo Bridged Chromium Dimer: A Challenge for DFT. JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 2012 December; 8(12): 4915-4921. eScholarID:191551 | DOI:10.1021/ct300615w