S3: Reactivity predictions with Jaguar
The knowledge of the transition state is critical for predicting the mechanism and the kinetics of a chemical transformation.
This information is also valuable for accurate predictions of reactivity of chemical compounds. Recently, we have been developing an automated transition state search package which is based on density functional theory (DFT) calculations in the program Jaguar. The Jaguar automated transition state search takes isolated reactant and product structures as input, forms the entrance and exit complexes, guesses a transition state, and uses this guess to locate the transition state using a quadratic synchronous transit (QST) method.
Then the program confirms that the transition state corresponds to the reactant and the product. In case the transition state corresponds to other structures the process continues iteratively until all the transition states connecting the user-supplied reactants and products have been found. Several reaction types common to organic and pharmaceutical chemistry are supported. The talk will present the current capabilities of the automated transition state search package and focus on its applications for determining reactivity of organic molecules.