Substituent effects in the so-called cation⋯π interaction of benzene and its boron–nitrogen doped analogues: overlooked role of σ-skeleton-Reference-Cited by-同舟云学术

Substituent effects in the so-called cation⋯π interaction of benzene and its boron–nitrogen doped analogues: overlooked role of σ-skeleton

Published:2019 Issue:12 Volume:21 Page:6453-6466
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Yourdkhani Sirous¹²³⁴⁵^ORCID,Chojecki Michał⁶⁷⁸⁹^ORCID,Korona Tatiana⁶⁷⁸⁹^ORCID

Affiliation:

1. Department of Chemical Physics and Optics

2. Faculty of Mathematics and Physics

3. Charles University

4. CZ-12116 Prague 2

5. Czech Republic

6. Faculty of Chemistry

7. University of Warsaw

8. 02-093 Warsaw

9. Poland

Abstract

By decomposing IQA atom–atom interaction energies to σ and π contributions, we have shown that the substituent effect in cation⋯π interactions is a nonlocal classical effect in which σ-polarization plays an important role.

Funder

Narodowe Centrum Nauki

Infrastruktura PL-Grid

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2019/CP/C8CP04962A

Reference89 articles.

1. The Cation−π Interaction

2. Cation−π Interaction: Its Role and Relevance in Chemistry, Biology, and Material Science

3. The Cation−π Interaction

4. A Mechanism for Ion Selectivity in Potassium Channels: Computational Studies of Cation-π Interactions

5. Biomimetic catalysis of SN2 reactions through cation-.pi. interactions. The role of polarizability in catalysis

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