Open Access. Powered by Scholars. Published by Universities.®
Articles 1 - 2 of 2
Full-Text Articles in Life Sciences
Development And Application Of Minimum Energy Crossing Point Software Suite For Organometallic Reactions, Justin Snyder, Daniel H. Ess
Development And Application Of Minimum Energy Crossing Point Software Suite For Organometallic Reactions, Justin Snyder, Daniel H. Ess
Journal of Undergraduate Research
Computational studies are critical to the field of organometallic chemistry since many highly reactive and unstable compounds cannot be isolated or observed experimentally. It is well-known that many organometallic reaction mechanisms involve spin intersystem crossing, e.g. singlet to triplet conversion. To estimate the rate of intersystem crossing it is useful to calculate electronic structures where spin states and their energies are degenerate, which is called a “minimum energy crossing point (MECP).” Prior to the completion of this project, there was only one working program that interfaced with the Gaussian 09 electronic structure package for the calculation of minimum energy which …
Development And Application Of Quassiclassical Direct Dynamics Program For Organic And Organometallic Reactions, Nathan Wohlgemuth, Dan Ess
Development And Application Of Quassiclassical Direct Dynamics Program For Organic And Organometallic Reactions, Nathan Wohlgemuth, Dan Ess
Journal of Undergraduate Research
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 …