Simple and efficient visualization of aromaticity: bond currents calculated from NICS values-Reference-Cited by-同舟云学术

Simple and efficient visualization of aromaticity: bond currents calculated from NICS values

Published:2022 Issue:15 Volume:24 Page:8631-8644
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Paenurk Eno¹^ORCID,Gershoni-Poranne Renana¹²^ORCID

Affiliation:

1. Laboratorium für Organische Chemie, Department of Chemistry and Applied Biosciences, ETH Zürich, 8093 Zürich, Switzerland

2. Schulich Faculty of Chemistry, Technion – Israel Institute of Technology, Haifa 32000, Israel

Abstract

Introducing NICS2BC, a new method that uses simple and inexpensive NICS calculations to generate information-rich and easily-interpreted bond-current graphs.

Funder

The Branco Weiss Fellowship – Society in 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/D1CP05757J

Reference102 articles.

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4. M.Irie , Diarylethene Molecular Photoswitches: Concepts and Functionalities , John Wiley & Sons , 2021

5. Aromatic imide/amide-based organic small-molecule emitters for organic light-emitting diodes

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