The computational chemistry research group at the National University of Singapore is led by Prof. Richard Wong Ming Wah. Major research interests of the group include reactive intermediates, gas-phase ions, free radicals, organic reaction mechanisms, modelling of transition metal complexes and compounds of medical and biological importance. Another major focus of the group is the development of efficient and accurate methods to study structures and properties of molecules in solution. Reactive intermediates play a key role in fields as diverse as biochemistry, biology, laser physics, astronomy, and material science. A detailed study of reactive intermediates and highly reactive molecules is of both fundamental importance and practical applicability, since numerous chemical processes take place via such intermediates. The very nature of reactive molecules makes the collection of reliable experimental data difficult. Therefore, theory plays an essential role in the characterization of these elusive molecules. Projects involving the investigation of reaction profiles of a number of carbenes, nitrenes, cumulenes and zwitterionic compounds, in adjunct with experimental studies are underway in our laboratory.
With the rapid development of efficient methodology and the increased availability of powerful computers, quantum-chemical calculations have reached a high degree of accuracy for computation of isolated molecules. However, most chemical reactions and physical measurements are carried out in condensed phase, and the results of these experiments may depend to a large extent on the nature of the medium involved. Therefore, it is of immense importance that theory be able to predict the changes that molecules, ions and transition structures undergo when dissolved in various media. One approach to introduce solute-solvent interaction in theoretical calculations is to treat the solvent as a continuum. This polarizable continuum model provides an efficient and economical method to calculate solvent effect. Our current research effort is to further explore the general suitability of these solvation methods to a variety of problems related to environmental effect.
Prof. Richard Ming Wah Wong
Department of Chemistry National University of Singapore 3 Science Drive 3 Singapore 117543