Multi-level quantum mechanics theories and molecular mechanics study of the double-inversion mechanism of the F−+ CH3I reaction in aqueous solution
Author:
Affiliation:
1. College of Physics and Electronics
2. Shandong Normal University
3. Jinan
4. China
5. School of Physics
6. Nankai University
7. Tianjin
Abstract
A new, double-inversion mechanism was discovered for the nucleophilic substitution reaction F−+ CH3I in aqueous solution.
Funder
National Natural Science Foundation of China
Publisher
Royal Society of Chemistry (RSC)
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://pubs.rsc.org/en/content/articlepdf/2017/CP/C7CP02313H
Reference37 articles.
1. Gas-Phase Non-Identity SN2 Reactions of Halide Anions with Methyl Halides: A High-Level Computational Study
2. Electronic Structure Theory Study of the F− + CH3I → FCH3 + I− Potential Energy Surface
3. F− + CH3I → FCH3 + I− Reaction Dynamics. Nontraditional Atomistic Mechanisms and Formation of a Hydrogen-Bonded Complex
4. Comparison of direct dynamics simulations with different electronic structure methods. F− + CH3I with MP2 and DFT/B97-1
5. Revealing a double-inversion mechanism for the F−+CH3Cl SN2 reaction
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1. Atomic-Level Mechanism, Solvent Effect, and Potential of the Mean Force of the F– + CH3CH2Cl SN2 Reaction in Aqueous Solution;The Journal of Physical Chemistry A;2022-08-10
2. Dynamical Effects of SN2 Reactivity Suppression by Microsolvation: Dynamics Simulations of the F–(H2O) + CH3I Reaction on a 21-Dimensional Potential Energy Surface;The Journal of Physical Chemistry Letters;2022-06-08
3. High-Level Systematic Ab Initio Comparison of Carbon- and Silicon-Centered SN2 Reactions;The Journal of Physical Chemistry A;2021-10-28
4. Rotational Mode Specificity in the F– + CH3I(v = 0, JK) SN2 and Proton-Transfer Reactions;The Journal of Physical Chemistry A;2020-10-15
5. Numerical separation of the front-side attack and double-inversion retention pathways of SN2 reactions;Chemical Physics Letters;2020-09
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