Kinetic isotope effects from Gaussian output files
Kinisot
A Python program to compute kinetic isotope effects from two Gaussian output files, one of which is a ground state and the other a transition state. The level of theory and basis set are detected from in the output files and the program will attempt to assign the appropriate scaling factor based on data from the Truhlar group. The program diagonalizes the mass-weighted Hessian matricies to obtain harmonic vibrational frequencies and Bigeleisen-Mayer Reduced Isotopic Partition Function Ratios.
Kinisot is freely available (CC-BY license) from GitHub; alternatively, it can be installed from the command line using pip install kinisot
Mechanistic insight into palladium-catalyzed cycloisomerization ā A combined experimental and theoretical study
Mekareeya, A.; Walker, P. R.; Couce-Rios, A.; Campbell, C. D.; Steven, A.; Paton, R. S.; Anderson, E. A. J. Am. Chem. Soc. 2017, 139, 10104ā10114
kinetic isotope effectDetailed Mechanistic Studies on Palladium-Catalyzed Selective CāH Olefination with Aliphatic Alkenes - A Significant Influence of Proton Shuttling
Deb, A.; Hazra, A.; Peng, Q.; Paton, R. S.; Maiti, D. J. Am. Chem. Soc. 2017, 139, 763ā775
kinetic isotope effect