Investigating the role of halogen-bonded complexes in microsolvated Y−(H2O)n + CH3I SN2 reactions
Author:
Affiliation:
1. Key Laboratory of Cluster Science of Ministry of Education
2. School of Chemistry and Chemical Engineering
3. Beijing Institute of Technology
4. Beijing 100081
5. China
Abstract
A halogen-bonded complex pathway is computed for Y−(H2O)n + CH3I (Y = HO, F, Cl, Br, and I) ion–molecule nucleophilic substitution reactions and is compared with back-side and front-side attack pathways.
Funder
National Natural Science Foundation of China
Beijing Institute of Technology
Publisher
Royal Society of Chemistry (RSC)
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://pubs.rsc.org/en/content/articlepdf/2021/CP/D0CP06299E
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