Exploring the simultaneous σ-hole/π-hole bonding characteristics of a Br-π interaction in an ebselen derivative

Rahul Shukla, Nicolas Claiser, Mohamed Souhassou, Claude Lecomte, Shah Jaimin Balkrishna, Sangit Kumar, Deepak Chopra

Research output: Contribution to journalArticlepeer-review

12 Scopus citations

Abstract

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).

Original languageEnglish
Pages (from-to)647-653
Number of pages7
JournalIUCrJ
Volume5
DOIs
StatePublished - 1 Jan 2018
Externally publishedYes

Keywords

  • Charge
  • Computational modelling
  • Crystal engineering
  • Ebselen
  • Electron density
  • Molecular crystals
  • Molecular electrostatic potentials
  • Spin and momentum densities
  • π-hole bonding
  • σ-hole bonding

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