Parameter free evaluation of S<sub>N</sub>2 reaction rates for halide substitution in halomethane-Reference-Cited by-同舟云学术

登录注册会员服务联系我们

Parameter free evaluation of S_N2 reaction rates for halide substitution in halomethane

Published:2022 Issue:12 Volume:24 Page:7474-7480
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Bortoli Marco¹^ORCID,Campeggio Jonatan²^ORCID,Orian Laura³^ORCID,Zerbetto Mirco³^ORCID,Polimeno Antonino³^ORCID

Affiliation:

1. Institut de Química Computacional i Catàlisi (IQCC) i Departament de Química, Facultat de Ciències, Universitat de Girona, C/M. A. Capmany 69, 17003 Girona, Spain

2. Consorzio interuniversitario per lo sviluppo dei Sistemi a Grande Interfase, via della Lastruccia 3, 50019 Sesto Fiorentino, Firenze, Italy

3. Dipartimento di Scienze Chimiche, Università degli Studi di Padova, Via Marzolo 1, Padova, Italy

Abstract

We present a multiscale, parameter-free approach to the estimation of a series of archetypal SN2 substitutions of halides in halomethane.

Funder

Università degli Studi di Padova

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2022/CP/D1CP05220A

Reference23 articles.

1. Multiscale modeling of reaction rates: application to archetypal SN2 nucleophilic substitutions

2. Rethinking the SN2 reaction

3. Revealing a double-inversion mechanism for the F−+CH3Cl SN2 reaction

4. Atomistic dynamics of elimination and nucleophilic substitution disentangled for the F− + CH3CH2Cl reaction

5. Mode-Specific SN2 Reaction Dynamics

同舟云学术

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