Previously we have described a sophisticated automation of a double-ended, multi-step transition state (TS) search, which is applicable to a wide range of covalent transformations. The program dubbed AutoTS, which uses only the structures of reactants and products as input, has been validated on various organic reactions as well as reactions involving transition metal atoms. There is a requirement inherent in the double-ended approach that the user modeling a chemical reaction should know or hypothesize the reaction mechanism prior to attempting the TS calculations. This requirement creates a barrier to complete automation in modeling realistic reaction schemes. In order to rectify this problem we have implemented a reaction exploration algorithm which perturbs atoms in the initial structures to create energetically non-optimal structures, which, upon geometry relaxation, produce possible products. A combination of this reaction exploration technique with our robust double-ended TS search takes reactivity modeling to a higher level of automation. Examples of application of this combined approach to organic and homogeneous catalysis reactions will be shown.

Double-ended transition state search combined with a reaction exploration algorithm

2019 Spring National Meeting

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