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• W2762340693 abstract "We describe a novel theoretical approach to the bimolecular nucleophilic substitution (SN2) reactions that is based on analytical potential energy surfaces (PESs) obtained by fitting a few tens of thousands high-level ab initio energy points. These PESs allow computing millions of quasi-classical trajectories thereby providing unprecedented statistical accuracy for SN2 reactions, as well as performing high-dimensional quantum dynamics computations. We developed full-dimensional ab initio PESs for the F– + CH3Y [Y = F, Cl, I] systems, which describe the direct and indirect, complex-forming Walden-inversion, the frontside attack, and the new double-inversion pathways as well as the proton-transfer channels. Reaction dynamics simulations on the new PESs revealed (a) a novel double-inversion SN2 mechanism, (b) frontside complex formation, (c) the dynamics of proton transfer, (d) vibrational and rotational mode specificity, (e) mode-specific product vibrational distributions, (f) agreement between classical and quantum dynamics, (g) good agreement with measured scattering angle and product internal energy distributions, and (h) significant leaving group effect in accord with experiments." @default.
• W2762340693 created "2017-10-20" @default.
• W2762340693 creator A5009424754 @default.
• W2762340693 creator A5054094342 @default.
• W2762340693 date "2017-10-23" @default.
• W2762340693 modified "2023-10-18" @default.
• W2762340693 title "Dynamics and Novel Mechanisms of S_N2 Reactions on ab Initio Analytical Potential Energy Surfaces" @default.
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• W2762340693 doi "https://doi.org/10.1021/acs.jpca.7b08140" @default.
• W2762340693 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/28985079" @default.
• W2762340693 hasPublicationYear "2017" @default.
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