Characterization of Interactions Involving Bromine in 2,2-Dibromo2,3-dihydroinden-1-one via Experimental Charge Density Analysis

Pavan, Mysore Srinivas and Pal, Rumpa and Nagarajan, K and Row, Tayur Guru N (2014) Characterization of Interactions Involving Bromine in 2,2-Dibromo2,3-dihydroinden-1-one via Experimental Charge Density Analysis. In: CRYSTAL GROWTH & DESIGN, 14 (11). pp. 5477-5485.

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Abstract

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 CBr....O halogen bond with nearly linear geometry (2.922 angstrom, angle CBr....O = 172.7 degrees) 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 s-hole on bromine, while the interaction energy is comparable to that of a moderate OH....O hydrogen bond. In addition, the energetic contribution of CH.....Br interaction is demonstrated to be on par with that of the CBr....O halogen bond in stabilizing the crystal structure.

Item Type:	Journal Article
Publication:	CRYSTAL GROWTH & DESIGN
Publisher:	AMER CHEMICAL SOC
Additional Information:	Copyright for this article belongs to the AMER CHEMICAL SOC, 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
Department/Centre:	Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Date Deposited:	20 Dec 2014 04:17
Last Modified:	20 Dec 2014 04:17
URI:	http://eprints.iisc.ac.in/id/eprint/50469

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