Chemistry Weekly Seminar - Dr. Michel Gravel, University of Saskatchewan
Dr. Michel Gravel of the Department of Chemistry, University of Saskatchewan will present a seminar at 1:30 pm via Zoom.
Title:
Should We Believe in Computational Chemistry?
(and other questions worth exploring during a sabbatical leave)
Abstract:
The use of computational techniques to study the properties of molecular systems has developed tremendously over the last few decades. Some areas of computational organic chemistry have achieved a high degree of accuracy. For example, the prediction of NMR properties and the rationalization of observed selectivity in a chemical reaction are two instances for which computational chemistry is now used almost routinely. However, some molecular systems, such as larger annulenes, can not be modelled with high confidence. In those cases, ‘wet’ experiments are necessary for the study of molecular properties and to help further develop theoretical models. In this seminar, our successes and failures using computational chemistry as a tool to support our experimental studies will be discussed.