Computational Quantum Chemistry

This computational study is in support of on-going research in experimental molecular spectroscopy of biomolecules and molecules of significance in atmospheric chemistry, investigation of reaction mechanisms and the study of interstellar molecules. It is aimed at a better understanding of the function of biological molecules in living systems to assist in drug design, improving the efficiency of chemical reactions used in drug synthesis, provision of spectroscopic data for atmospheric monitoring, and probing the links between interstellar matter and the formation of planets capable of supporting life.

Principal Investigator

Peter Godfrey
Chemistry Department
Monash University

Project

e54

Co-Investigators

Donald McNaughton
Evan Robertson
Chris Thompson
Bradley Wells
Chemistry Department
Monash University

RFCD Codes

250601, 250104, 250105, 250106

Significant Achievements, Anticipated Outcomes and Future Work

Quantum chemical computations have provided crucial input allowing interpretation of experimental findings in these areas:

  1. The effect of water molecules on neurotransmitter structure has been investigated, in recognition of the importance of the first solvent shell. Detailed structures have been identifed for 2-amino-1-phenylethanol with up to four water molecules,[3] see Figure 1.


    Figure 1. The onset of a ‘3D’ network of hydrogen bonding occurs with four water molecules bound to the neurotransmitter side chain.

  2. Atmospheric pollutant molecules such as fluorocarbons have also been studied to assist infrared and millimetrewave spectroscopic investigations.[2]
  3. A series of ten related inorganic molecules were found to have published spectra that were wrongly attributed to them.[1]
  4. A suite of programs has been written and is being applied to the modelling of stereospecific chemical reactions, employing transition state theory, but depending on quantum-chemically computed potential energy surfaces. The major computational load in this activity is in the calculation of detailed multidimensional molecular potential surface.

 

Computational Techniques Used

Gaussian98, Gaussian03 and GAMESS. Purpose-written (C-code) post-quantum chemical reactivity modelling routines.

 

Publications, Awards and External Funding

External Funding and Awards

ARC fellowship (E.G. Robertson) 2001-2005
ARC large grant (E.G. Robertson, D. McNaughton) 2001-2003 totalling $168K

Publications

1. E.G. Robertson, D. McNaughton, “IR spectroscopy of OP-X and derivatives - mistaken identity on a large scale”, J. Phys. Chem. A. 107, 2003, 642-650.
2. D.R.T. Appadoo, E.G. Robertson, D. McNaughton, “High resolution FTIR spectroscopic study of the ν2 band of CH3CHF2 enclosed in a flow of cold N2 gas” J. Mol. Spectrosc. 217, 2003, 96-104.
3. N.A. Macleod, E.G. Robertson, J.P. Simons, “Hydration of neurotransmitters: a computational and spectroscopic study of a noradrenaline analogue, 2-amino-1-phenyl-ethanol.” Molec. Phys., 101, 2003, 2199-2210.