Solvent effects and potential of mean force: a multilayered-representation quantum mechanical/molecular mechanics study of the CH3Br + CN− reaction in aqueous solution
Author:
Affiliation:
1. College of Physics and Electronics
2. Shandong Normal University
3. Jinan 250014, China
4. School of Science
5. Qilu University of Technology
Abstract
The potential of mean force for the CH3Br + CN− reaction was obtained at the CCSD(T)/MM level of theory using a multilayered-representation quantum mechanical/molecular mechanics approach, as well as the reactant, transition state and product complexes along the reaction pathway 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/2014/CP/C4CP02635G
Reference63 articles.
1. Quantum dynamics of the Walden inversion reaction Cl−+CH3Cl→ClCH3+Cl−
2. Some recent developments in the study of the Walden inversion
3. Reaction of fluorine atoms with alkyl iodides: a possible observation of the Walden inversion in the gas phase
4. Aliphatic substitution and the Walden Inversion
5. Evidence for Walden inversion in high energy chlorine-for-chlorine substitution reactions
Cited by 12 articles. 订阅此论文施引文献 订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献
1. Competing C and N as Reactive Centers for Microsolvated Ambident Nucleophiles CN–(H2O)n=0–3: A Theoretical Study of E2/SN2 Reactions with CH3CH2X (X = Cl, Br, I);The Journal of Physical Chemistry A;2024-05-31
2. Competition between Elimination and Substitution for Ambident Nucleophiles CN– and Iodoethane Reactions in Gaseous and Aqueous Medium;The Journal of Physical Chemistry A;2023-08-28
3. Dynamics of nucleophilic substitution on ambident nucleophiles CN− and iodomethane: insights into the competition mechanism with neutral isomeric products;Physical Chemistry Chemical Physics;2023
4. SN2 Reactions with an Ambident Nucleophile: A Benchmark Ab Initio Study of the CN– + CH3Y [Y = F, Cl, Br, and I] Systems;The Journal of Physical Chemistry A;2022-02-02
5. Hybrid Solvation Model with First Solvation Shell for Calculation of Solvation Free Energy;ChemPhysChem;2020-03-10
1.学者识别学者识别
2.学术分析学术分析
3.人才评估人才评估
"同舟云学术"是以全球学者为主线，采集、加工和组织学术论文而形成的新型学术文献查询和分析系统，可以对全球学者进行文献检索和人才价值评估。用户可以通过关注某些学科领域的顶尖人物而持续追踪该领域的学科进展和研究前沿。经过近期的数据扩容，当前同舟云学术共收录了国内外主流学术期刊6万余种，收集的期刊论文及会议论文总量共计约1.5亿篇，并以每天添加12000余篇中外论文的速度递增。我们也可以为用户提供个性化、定制化的学者数据。欢迎来电咨询！咨询电话：010-8811{复制后删除}0370
www.globalauthorid.com
TOP
Copyright © 2019-2024 北京同舟云网络信息技术有限公司 京公网安备11010802033243号 京ICP备18003416号-3