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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...
Autores principales: | , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2018
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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). |
format | Online Article Text |
id | pubmed-6126650 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2018 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
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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