Journal
CRYSTAL GROWTH & DESIGN
Volume 14, Issue 11, Pages 5477-5485Publisher
AMER CHEMICAL SOC
DOI: 10.1021/cg500659c
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Funding
- Indian Institute of Science, Bangalore
- DST, India
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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.
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