|Post:||Department of Chemistry|
|Memorial University of Newfoundland|
|St. John's, NL A1B 3X7 CANADA|
My area of interest is computational chemistry and computational science.Chemical reactions have dependence on both structural and electronic factors. Often there exists an intimate relationship between these two factors, as can be attested to by the use of structure-property relationships or the concept of functional group reactivity. However, these factors can also have largely independent effects on reactivity and selectivity in reactions. For instance, structural changes (whether conformational or changing of substituents) within a molecule may significantly alter reactivity and selectivity by sterically hindering the approaches to the “reactive” areas of a molecule, without significantly changing the electronic distribution in these areas. Alternatively, processes like photoexcitation may significantly change reactivity by changing electronic distribution without a corresponding structural change.
My research focuses on the application of the quantum molecular shape similarity measure known as the shape group method to quantify what relationship exists between electronic and structural factors in cycloaddition reactions. I hope to explore how that relationship changes within a specific reaction, and across reactions when changes in structural factors, such as substituent and conformational change, are made.