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Exploring the simultaneous σ-hole/π-hole bonding characteristics of a Br⋯π interaction in an ebselen derivative via experimental and theoretical electron-density analysis

In this study, the nature and characteristics of a short Br⋯π interaction observed in an ebselen derivative, 2-(2-bromophenyl)benzo[d][1,2]selenazol-3(2H)-one, has been explored. The electronic nature of this Br⋯π interaction was investigated via high-resolution X-ray diffraction and periodic densit...

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Autores principales: Shukla, Rahul, Claiser, Nicolas, Souhassou, Mohamed, Lecomte, Claude, Balkrishna, Shah Jaimin, Kumar, Sangit, Chopra, Deepak
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2018
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6126650/
https://www.ncbi.nlm.nih.gov/pubmed/30224967
http://dx.doi.org/10.1107/S2052252518011041
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author Shukla, Rahul
Claiser, Nicolas
Souhassou, Mohamed
Lecomte, Claude
Balkrishna, Shah Jaimin
Kumar, Sangit
Chopra, Deepak
author_facet Shukla, Rahul
Claiser, Nicolas
Souhassou, Mohamed
Lecomte, Claude
Balkrishna, Shah Jaimin
Kumar, Sangit
Chopra, Deepak
author_sort Shukla, Rahul
collection PubMed
description In this study, the nature and characteristics of a short Br⋯π interaction observed in an ebselen derivative, 2-(2-bromophenyl)benzo[d][1,2]selenazol-3(2H)-one, has been explored. The electronic nature of this Br⋯π interaction was investigated via high-resolution X-ray diffraction and periodic density functional theory calculations using atoms-in-molecules (AIM) analysis. This study unravels the simultaneous presence of σ-hole and π-hole bonding characteristics in the same interaction. The dual characteristics of this unique Br⋯π interaction are further established via molecular electrostatic potentials (MESPs) and natural bond orbitals (NBOs).
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spelling pubmed-61266502018-09-17 Exploring the simultaneous σ-hole/π-hole bonding characteristics of a Br⋯π interaction in an ebselen derivative via experimental and theoretical electron-density analysis Shukla, Rahul Claiser, Nicolas Souhassou, Mohamed Lecomte, Claude Balkrishna, Shah Jaimin Kumar, Sangit Chopra, Deepak IUCrJ Research Papers In this study, the nature and characteristics of a short Br⋯π interaction observed in an ebselen derivative, 2-(2-bromophenyl)benzo[d][1,2]selenazol-3(2H)-one, has been explored. The electronic nature of this Br⋯π interaction was investigated via high-resolution X-ray diffraction and periodic density functional theory calculations using atoms-in-molecules (AIM) analysis. This study unravels the simultaneous presence of σ-hole and π-hole bonding characteristics in the same interaction. The dual characteristics of this unique Br⋯π interaction are further established via molecular electrostatic potentials (MESPs) and natural bond orbitals (NBOs). International Union of Crystallography 2018-09-01 /pmc/articles/PMC6126650/ /pubmed/30224967 http://dx.doi.org/10.1107/S2052252518011041 Text en © Rahul Shukla et al. 2018 http://creativecommons.org/licenses/by/2.0/uk/ This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.http://creativecommons.org/licenses/by/2.0/uk/
spellingShingle Research Papers
Shukla, Rahul
Claiser, Nicolas
Souhassou, Mohamed
Lecomte, Claude
Balkrishna, Shah Jaimin
Kumar, Sangit
Chopra, Deepak
Exploring the simultaneous σ-hole/π-hole bonding characteristics of a Br⋯π interaction in an ebselen derivative via experimental and theoretical electron-density analysis
title Exploring the simultaneous σ-hole/π-hole bonding characteristics of a Br⋯π interaction in an ebselen derivative via experimental and theoretical electron-density analysis
title_full Exploring the simultaneous σ-hole/π-hole bonding characteristics of a Br⋯π interaction in an ebselen derivative via experimental and theoretical electron-density analysis
title_fullStr Exploring the simultaneous σ-hole/π-hole bonding characteristics of a Br⋯π interaction in an ebselen derivative via experimental and theoretical electron-density analysis
title_full_unstemmed Exploring the simultaneous σ-hole/π-hole bonding characteristics of a Br⋯π interaction in an ebselen derivative via experimental and theoretical electron-density analysis
title_short Exploring the simultaneous σ-hole/π-hole bonding characteristics of a Br⋯π interaction in an ebselen derivative via experimental and theoretical electron-density analysis
title_sort exploring the simultaneous σ-hole/π-hole bonding characteristics of a br⋯π interaction in an ebselen derivative via experimental and theoretical electron-density analysis
topic Research Papers
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6126650/
https://www.ncbi.nlm.nih.gov/pubmed/30224967
http://dx.doi.org/10.1107/S2052252518011041
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