Development and Application of Minimum Energy Crossing Point Software Suite for Organometallic Reactions

Authors

Justin Snyder, Brigham Young University
Daniel H. Ess, Brigham Young University

Keywords

minimum energy crossing point, organometallic reactions, software suite

College

Life Sciences

Department

Chemistry and Biochemistry

Abstract

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 was written in Fortran 77 and was very tedious and complicated to work with. As a result of this project, a far more usable Python program was created, tested, and confirmed to obtain identical results. Our program, now called MECPro, is now available under an MIT license.

Recommended Citation

Snyder, Justin and Ess, Daniel H. (2017) "Development and Application of Minimum Energy Crossing Point Software Suite for Organometallic Reactions," Journal of Undergraduate Research: Vol. 2017: Iss. 1, Article 286.
Available at: https://scholarsarchive.byu.edu/jur/vol2017/iss1/286