Honorary Fellow

CONTACT DETAILS:

Address: School of Chemistry, University of Melbourne, Parkville, VIC 3010 Australia

Room: 280

Email: r.harcourt@unimelb.edu.au

Field of expertise

Chemical Bonding and the Electronic Structures of Molecules

Qualitative and quantitative valence bond (VB) methods are used to study the electronic structures of molecules. For this purpose, particular attention is given to the construction and use of "increased-valence" VB structures to represent the electronic structures of electron-rich molecular systems. Increased-valence structures mostly involve Pauling three-electron bonds (or three-electron two-orbital bonds) as diatomic components, and are equivalent to resonance between familiar Lewis-type VB structures (with electron-pair bonds located between pairs of adjacent atoms), and singlet-diradical Lewis-type VB structures. Singlet-diradical structures are usually omitted from qualitative VB descriptions of electronic structure, but their inclusion can alter substantially our understanding of bonding for isolated molecules and electronic reorganization for reaction mechanisms. Ab initio VB calculations are performed to help provide quantitative support for the qualitative VB formulations of bonding.

Some consideration is also given to orbit representations of the electronic structures of atoms and molecules, and electronic energy transfer.

Continuing VB collaborations occur with Professors Thomas M. Klapötke at the Ludwig-Maximilians University of Munich and Brian J. Duke at the Victorian College of Pharmacy, Monash University.

Selected Publications:

1. Harcourt, R.D.; Qualitative Valence-Bond Descriptions of Electron-Rich Molecules: Pauling, "3-Electron Bonds" and "Increased-Valence" Theory: Lecture Notes in Chemistry; Springer-Velag: Berlin, Heidelberg, New York , 1982 ; Vol. 30, pp. 1-260. July 2003 addendum available from the author.
2. Harcourt, R.D. Aust. J. Chem.,(a) 2005, 58, 753-755. (b) 2007, 60, 691-695.
3. Harcourt, R.D.; Klapötke, T.M. (a) J. Fluor. Chem. 2006, 127, 712-719. (b) Environ. Chem. 2006, 3, 355-363, 457.(c) Trends Inorg. Chem. 2006, 9, 11-21.
4. Harcourt, R.D. Inorg. Chem. (a) 2007, 46, 5773-5778. (b) with J. Passmore and co-workers: 2007, 46, 681-699.
5. Harcourt, R.D. Trends Phys. Chem. 2006, 11, 79-85.