Development and Application of Quassiclassical Direct Dynamics Program for Organic and Organometallic Reactions

Authors

Nathan Wohlgemuth, Brigham Young University
Dan Ess, Brigham Young University

Keywords

quassiclassical direct dynamics program, organic reaction, organometallic reactions

College

Life Sciences

Department

Chemistry and Biochemistry

Abstract

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.

Recommended Citation

Wohlgemuth, Nathan and Ess, Dan (2017) "Development and Application of Quassiclassical Direct Dynamics Program for Organic and Organometallic Reactions," Journal of Undergraduate Research: Vol. 2017: Iss. 1, Article 293.
Available at: https://scholarsarchive.byu.edu/jur/vol2017/iss1/293