Journal of Undergraduate Research


quassiclassical direct dynamics program, organic reaction, organometallic reactions


Life Sciences


Chemistry and Biochemistry


Organic and organometallic reactions are generally assumed to follow statistical mechanical models of reactivity and selectivity that correspond to transition state theory. However, in recent years there have been several organic reactions that have been shown to be controlled by post-transition state reaction dynamics. While some direct dynamics programs are available (VENUS, ProgDyn, etc.) they are generally difficult to use and have little documentation. To overcome this problem, we created a molecular dynamics software suite (called DynSuite) that interfaces with the electronic structure program Gaussian 09. We used this software to perform known examples of direct dynamics simulations for organic and organometallic reactions to prove the correctness of our software.