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

Autor:	Rahul Shukla, Nicolas Claiser, Mohamed Souhassou, Claude Lecomte, Shah Jaimin Balkrishna, Sangit Kumar, Deepak Chopra
Jazyk:	angličtina
Rok vydání:	2018
Předmět:	σ-hole bonding π-hole bonding ebselen electron density molecular electrostatic potentials crystal engineering charge spin and momentum densities computational modelling molecular crystals Crystallography QD901-999
Zdroj:	IUCrJ, Vol 5, Iss 5, Pp 647-653 (2018)
Druh dokumentu:	article
ISSN:	2052-2525 20522525
DOI:	10.1107/S2052252518011041
Popis:	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).
Databáze:	Directory of Open Access Journals
Externí odkaz:	https://doaj.org/article/09a4ca2b34494133bd44aac608ca79b7 Zobrazit plný text záznamu View record in DOAJ