Solvation in nitration of benzene and the valence electronic structure of the Wheland intermediate-Reference-Cited by-同舟云学术

Solvation in nitration of benzene and the valence electronic structure of the Wheland intermediate

Published:2022 Issue:27 Volume:24 Page:16453-16461
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Nakatani Kaho¹,Teshigawara Sho¹,Tanahashi Yuta¹,Kasahara Kento¹^ORCID,Higashi Masahiro¹²^ORCID,Sato Hirofumi¹²³^ORCID

Affiliation:

1. Department of Molecular Engineering, Graduate School of Engineering, Kyoto University, Nishikyo-ku, Kyoto 615-8510, Japan

2. Elements Strategy Initiative for Catalysts and Batteries (ESICB), Kyoto University, Nishikyo-ku, Kyoto 615-8520, Japan

3. Fukui Institute for Fundamental Chemistry, Kyoto University, Takano Nishihiraki-cho 34-4, Sakyo-ku, Kyoto 606-8103, Japan

Abstract

Nitration of benezene was studied with the reference interaction site model-self consistent field method, considering the sulfuric acid solvent. In the bond formation process, the solvation structure drastically changes due to the charge transfer.

Funder

Japan Society for the Promotion of Science

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/D2CP01699K

Reference52 articles.

1. G. W.Wheland , Resonance in Organic Chemistry , Wiley , New York , 1955

2. J.Clayden , N.Greeves and S.Warren , Organic Chemistry , Oxford University Press , New York , 2nd edn, 2012

3. Arene Chemistry: Reaction Mechanism and Methods for Aromatic Compounds , ed. J. Mortier , Wiley , New York , 2016

4. Arenium ions are not obligatory intermediates in electrophilic aromatic substitution

5. Electrophilic Aromatic Substitution: New Insights into an Old Class of Reactions

Cited by 2 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. Recent developments and applications of reference interaction site model self-consistent field with constrained spatial electron density (RISM-SCF-cSED): A hybrid model of quantum chemistry and integral equation theory of molecular liquids;The Journal of Chemical Physics;2024-02-07

2. Eco-friendly nitration of acetanilide over MCM-41-supported CeCuCoOx catalyst: A solid acidic catalysis strategy;Molecular Catalysis;2023-05