Grant: Discovery Grants Program - Individual

My research is devoted to the theoretical study of hydration (for example, what happens at a microscopic level when common table salt (mostly sodium chloride) is dissolved in water. Many chemical reactions are carried out in a solvent such as water or an organic liquid such as hexane. Depending on the solvent used, the products obtained can vary, because polar solvents tend to stabilize polar products such as ions (in the previous example, sodium cation and chloride anion). A new class of solvents (ionic liquids) has recently come to the attention of chemists in their pursuit of cleaner, "greener" chemical reactions. The usefulness of theoretical techniques such as traditional ab initio and density functional theory was brought to the public eye by the awarding of the 1998 Nobel prize in chemistry to Walker Kohn and John Pople. Theoretical techniques can offer profound insight into chemical phenomena that would otherwise be difficult or impossible to verify experimentally. I propose to continue my studies of cations, anions, and ion pairs in aqueous solution using some techniques that have recently been developed and made available. I also propose to apply these same techniques to the mechanism of the initial DNA alkylation of triazene anticancer drugs. I also propose to begin some new studies of ionic liquids described above. Finally, I would like to develop some tools that could help computational chemists do their jobs more easily and make the fruits of their labour more accessible to those wishing to build on their work.