Theoretical analysis on the kinetic isotope effects of bimolecular nucleophilic substitution (S(N)2) reactions and their temperature dependence.

Abstract

Factors affecting the kinetic isotope effects (KIEs) of the gas-phase S(N)2 reactions and their temperature dependence have been analyzed using the ion-molecule collision theory and the transition state theory (TST). The quantum-mechanical tunneling effects were also considered using the canonical variational theory with small curvature tunneling (CVT/SCT… (More)
DOI: 10.3390/molecules18044816

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@article{Tsai2013TheoreticalAO, title={Theoretical analysis on the kinetic isotope effects of bimolecular nucleophilic substitution (S(N)2) reactions and their temperature dependence.}, author={Wan-Chen Tsai and Wei-Ping Hu}, journal={Molecules}, year={2013}, volume={18 4}, pages={4816-43} }