descriptionPublicationkeyboard_double_arrow_right Article 01 Jan 2018 English Publisher:Royal Society of Chemistry (RSC)Journal:Physical Chemistry Chemical Physics, volume 20, pages 27,592-27,599 (issn: 1463-9076, eissn: 1463-9084,

Authors: Marco Bortoli; Shah Masood Ahmad; Trevor A. Hamlin; F. Matthias Bickelhaupt; Laura Orian;

doi: 10.1039/c8cp05922e

pmid: 30371693

handle: 1871.1/0ea77b3e-19ba-4042-9b38-490ab3c18944 , 2066/197895 , 11577/3321804

Nature and strength of chalcogen–π bonds

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Abstract

We have analyzed the chalcogen–π bonding mechanism in a systematic series of model systems through Kohn–Sham molecular orbital theory and a quantitative energy decomposition scheme.

Related Organizations

Vrije Universiteit Amsterdam
Netherlands
University of Padua
Italy
Radboud University Nijmegen
Netherlands

Keywords

Activation Strain Analysis, Bonding Theory, Chalcogen–π Interactions, Density Functional Calculations, Non–Covalent Interactions, SDG 7 - Affordable and Clean Energy, Theoretical Chemistry

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