Characterization of Interactions Involving Bromine in 2,2-Dibromo-2,3-dihydroinden-1-one via Experimental Charge Density Analysis

Autor:	Mysore S. Pavan, Rumpa Pal, Kuppuswamy Nagarajan, Tayur N. Guru Row
Rok vydání:	2014
Předmět:	Electron density Halogen bond Bromine Hydrogen bond chemistry.chemical_element Charge density Linear molecular geometry General Chemistry Interaction energy Crystal structure Condensed Matter Physics chemistry Computational chemistry Physical chemistry General Materials Science
Zdroj:	Crystal Growth & Design. 14:5477-5485
ISSN:	1528-7505 1528-7483
Popis:	Experimental and theoretical charge density analyses on 2,2-dibromo-2,3-dihydroinden-1-one have been carried out to quantify the topological features of a short C–Br···O halogen bond with nearly linear geometry (2.922 A, ∠C–Br···O = 172.7°) and to assess the strength of the interactions using the topological features of the electron density. The electrostatic potential map indicates the presence of the “σ-hole” on bromine, while the interaction energy is comparable to that of a moderate O–H···O hydrogen bond. In addition, the energetic contribution of C–H···Br interaction is demonstrated to be on par with that of the C–Br···O halogen bond in stabilizing the crystal structure.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::62cf9a0d78089dad652614740ad80a19 https://doi.org/10.1021/cg500659c Zobrazit plný text záznamu