A Benchmark Study of Kinetic Isotope Effects and Barrier Heights for the Finkelstein Reaction
Author:
Affiliation:
1. Institute of Applied Radiation Chemistry, Faculty of Chemistry, Lodz University of Technology, Żeromskiego 116, 90-924 Łódź, Poland
2. Geological Survey of Israel, Malkhei Israel Street 30, 95501 Jerusalem, Israel
Funder
Narodowe Centrum Nauki
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.7b00230
Reference96 articles.
1. Predicting hydration free energies with a hybrid QM/MM approach: an evaluation of implicit and explicit solvation models in SAMPL4
2. QM/MM dynamics of a Peridinin model in triplet state in three prototypical solvents
3. Adaptive Partitioning QM/MM Dynamics Simulations for Substrate Uptake, Product Release, and Solvent Exchange
4. Nonadiabatic molecular dynamics with solvent effects: A LR-TDDFT QM/MM study of ruthenium (II) tris (bipyridine) in water
5. Free Energies of Chemical Reactions in Solution and in Enzymes with Ab Initio Quantum Mechanics/Molecular Mechanics Methods
Cited by 10 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. Insights into generalization of the rate-limiting steps of the dehalogenation by LinB and DhaA: A computational approach;Archives of Biochemistry and Biophysics;2023-07
2. DFT calculations in solution systems: solvation energy, dispersion energy and entropy;Physical Chemistry Chemical Physics;2023
3. Meta‐analysis of uniform scaling factors for harmonic frequency calculations;WIREs Computational Molecular Science;2021-10-23
4. New advance in the application of compound-specific isotope analysis (CSIA) in identifying sources, transformation mechanisms and metabolism of brominated organic compounds;Critical Reviews in Environmental Science and Technology;2021-10-22
5. The SN2 reaction and its relationship with the Walden inversion, the Finkelstein and Menshutkin reactions together with theoretical calculations for the Finkelstein reaction;Structural Chemistry;2021-07-31
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