Multilevel Quantum Mechanics and Molecular Mechanics Study of the Double-Inversion Mechanism at Nitrogen: F– + NH2Cl in Aqueous Solution
Author:
Affiliation:
1. College of Physics and Electronics, Shandong Normal University, Jinan, Shandong 250014, China
Funder
National Natural Science Foundation of China
Taishan Scholarship Fund
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.9b09689
Reference48 articles.
1. Rethinking the SN2 reaction
2. Quantum dynamics of the Walden inversion reaction Cl−+CH3Cl→ClCH3+Cl−
3. Stepwise walden inversion in nucleophilic substitution at phosphorus
4. Revealing a double-inversion mechanism for the F−+CH3Cl SN2 reaction
5. Double-Inversion Mechanisms of the X– + CH3Y [X,Y = F, Cl, Br, I] SN2 Reactions
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3. Computational Insights into SN2 and Proton Transfer Reactions of CH3O− with NH2Y and CH3Y;ChemPhysChem;2023-11-29
4. Phosphorus-centered ion–molecule reactions: benchmark ab initio characterization of the potential energy surfaces of the X− + PH2Y [X, Y = F, Cl, Br, I] systems;Physical Chemistry Chemical Physics;2023
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