Abstract
The prediction of transition state (TS) geometries is crucial for the discovery of reaction mechanisms and calculation of accurate rate constants via TS theory (TST). The existence of a multitude of TS conformers requires the use of adaptations to conventional TST such as multiconformer TST (MC-TST), where considerable computational effort is spent performing the TS sampling. Here, we calculate the MC-TST high-pressure limit rate constant for the 2-butanethiol + OH reaction by including a constrained TS randomization procedure, which yields a rate constant in good agreement with experimental work and is easily adaptable to other OH-oxidation reactions.
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