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• W4221051105 endingPage "8181" @default.
• W4221051105 startingPage "8166" @default.
• W4221051105 abstract "We investigate the mode-specific dynamics of the ground-state, C-Cl stretching (v10), CH2 wagging (v7), sym-CH2 stretching (v1), and sym-CH3 stretching (v3) excited F- + CH3CH2Cl(vk = 0, 1) [k = 10, 7, 1, 3] → Cl- + CH3CH2F (SN2), HF + CH3CHCl-, FH⋯Cl- + C2H4, and Cl- + HF + C2H4 (E2) reactions using a full-dimensional high-level analytical global potential energy surface and the quasi-classical trajectory method. Excitation of the C-Cl stretching, CH2 stretching, and CH2/CH3 stretching modes enhances the SN2, proton abstraction, and FH⋯Cl- and E2 channels, respectively. Anti-E2 dominates over syn-E2 (kinetic anti-E2 preference) and the thermodynamically-favored SN2 (wider reactive anti-E2 attack angle range). The direct (a) SN2, (b) proton abstraction, (c) FH⋯Cl- + C2H4, (d) syn-E2, and (e) anti-E2 channels proceed with (a) back-side/backward, (b) isotropic/forward, (c) side-on/forward, (d) front-side/forward, and (e) back-side/forward attack/scattering, respectively. The HF products are vibrationally cold, especially for proton abstraction, and their rotational excitation increases for proton abstraction, anti-E2, and syn-E2, in order. Product internal-energy and mode-specific vibrational distributions show that CH3CH2F is internally hot with significant C-F stretching and CH2 wagging excitations, whereas C2H4 is colder. One-dimensional Gaussian binning technique is proved to solve the normal mode analysis failure caused by methyl internal rotation." @default.
• W4221051105 created "2022-04-03" @default.
• W4221051105 creator A5031264798 @default.
• W4221051105 creator A5054094342 @default.
• W4221051105 date "2022-01-01" @default.
• W4221051105 modified "2023-10-17" @default.
• W4221051105 title "Vibrational mode-specific dynamics of the F⁻ + CH₃CH₂Cl multi-channel reaction" @default.
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• W4221051105 doi "https://doi.org/10.1039/d2cp00685e" @default.
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