Graham Chandler

Associate Professor, BSc PhD Adel., FRACI

  • The University of Western Australia (M310), 35 Stirling Highway,

    6009 Perth

    Australia

  • 269 Citations
  • 10 h-Index
1978 …2018
If you made any changes in Pure these will be visible here soon.

Personal profile

Current projects

Theoretical chemistry represents a very different approach to the solution of chemical problems. It is probably most helpful to view research in the area of theoretical chemistry as being similar to research involving any of the more familiar experimental tools, such as the various spectroscopic techniques.

In the last twenty years theoretical methods have been refined to the point where calculations can determine molecular shape, vibrational spectra, dipole moments, quadrupole moments, photoelectron spectra, the relative stabilities of isomers and similar compounds, and even detailed information about reaction mechanisms. In a number of cases, the information obtained from theory is more accurate than that available from experiment. Naturally though, much of the best work comes when theory and experiment combine together. The application of theory has limitations which are different from those applicable to experimental techniques in that accurate theory is limited to the investigation of small molecules. However, there is a strength which cannot be matched in experiment, which lies in the ability to treat unstable, reactive species with the same ease as stable compounds.

The technique requires the solution of Schrodinger's equation to yield a wavefunction from which the properties of the molecule can be obtained. The advances of recent times have resulted in powerful computer programmes which carry out these steps. While the pain of obtaining the wavefunctions has been removed, honours projects in this area require that some considerable expertise in the quantum theory of chemistry needs to be acquired, so that the computer programmes can be used intelligently and meaningfully. With this knowledge there are many problems in chemistry which can be investigated in more detail than can be achieved by experiment.

Examples of problems which are of current interest are given below.

The chemistry and structure of small inorganic molecules is a major activity. Specific current interests are:

1.Small molecules composed of early elements in the periodic table. The most recent work has centred around S,N molecules such as S4N2 and C2O2, C2S2 and C2OS where the potential energy of the surfaces are being explored in detail with both ab initio and density functional techniques.

2.Transition states in sulfoxide chemistry.

3.General theories which can predict the shapes of molecules. Current work on the area is related to cycloprofenes and to a theory developed by Bunslett as it relates to the structure of clusters of four heavy atoms.

4.In collaboration with Dr G. A. Koutsantonis there is an interest in small metal containing molecules such as GaAs, GaP and InH3, the stability of analogues of N(BH2)3, the nature of bonding in compounds containing the M-Cº C-M grouping and the nature of so called metal-metal multiple bands.

In collaboration with Professor B. N. Figgis both experimental and theoretical investigations of spin and charge density distributions in transition metal complexes are being carried out. This involves single molecule and solid state calculations on the complexes, and formal development of methods for dealing with spin-orbit coupling, the orbital contribution to the molecular magnetisation and the applicability of unrestricted methods to determining small effects such as spin polarisation. Projects in this area are available.

Keywords

  • Bonding
  • Computational chemistry
  • Theoretical chemistry

Fingerprint Dive into the research topics where Graham Chandler is active. These topic labels come from the works of this person. Together they form a unique fingerprint.

  • 3 Similar Profiles
neutron diffraction Physics & Astronomy
Molecules Chemical Compounds
Neutron diffraction Chemical Compounds
Electron correlations Chemical Compounds
Magnetic structure Chemical Compounds
Isomers Chemical Compounds
crystals Physics & Astronomy
Wave functions Chemical Compounds

Network Recent external collaboration on country level. Dive into details by clicking on the dots.

Research Output 1978 2018

  • 269 Citations
  • 10 h-Index
  • 27 Article
  • 10 Conference paper

Bromination of Acridine

Chandler, G. S. & Sasse, W. H. F., 1 Jan 2018, In : Australian Journal of Chemistry. 71, 4, p. 285-288 4 p.

Research output: Contribution to journalArticle

Acridines
Acetic Acid
Isomers
Halogenation
Pyridines
7 Citations (Scopus)

Covalency and Ionicity Do Not Oppose Each Other—Relationship Between Si−O Bond Character and Basicity of Siloxanes

Fugel, M., Hesse, M. F., Pal, R., Beckmann, J., Jayatilaka, D., Turner, M. J., Karton, A., Bultinck, P., Chandler, G. S. & Grabowsky, S., 12 Oct 2018, In : Chemistry - A European Journal. 24, 57, p. 15275-15286 12 p.

Research output: Contribution to journalArticle

Siloxanes
Alkalinity
Hydrogen bonds
Molecules
Minerals
1 Citation (Scopus)
Neutron diffraction
Hydrates
hydrates
neutron diffraction
Salts
3 Citations (Scopus)
7 Citations (Scopus)

Matrix isolation ESR and theoretical studies of metal phosphides

Fuller, R. O., Chandler, G., Davis, S. & Mckinley, A., 2010, In : Journal of Chemical Physics. 133, p. -

Research output: Contribution to journalArticle