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Charge Density Analysis of Ferulic Acid: Robustness of a Trifurcated C-H center dot center dot center dot O Hydrogen Bond

Thomas, Sajesh P and Pavan, Mysore S and Row, Guru Tayur N (2012) Charge Density Analysis of Ferulic Acid: Robustness of a Trifurcated C-H center dot center dot center dot O Hydrogen Bond. In: CRYSTAL GROWTH & DESIGN, 12 (12). pp. 6083-6091.

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Official URL: http://dx.doi.org/10.1021/cg301211h

Abstract

The toplogical features of a sporadic trifurcated C-H center dot center dot center dot O interaction region, where an oxygen atom acts as an acceptor of three weak hydrogen bonds, has been investigated by experimental and theoretical charge density analysis of ferulic acid. The interaction energy of the asymmetric molecular dimer formed by the trifurcated C-H center dot center dot center dot O motif, based on the multipolar model, is shown to be greater than the corresponding asymmetric O-H center dot center dot center dot O dimer in this crystal structure. Further, the hydrogen bond energies associated with these interaction motifs have been estimated from the local kinetic and potential energy densities at the bond critical points. The trends suggest that the interaction energy of the trifurcated C-H center dot center dot center dot O region is comparable to that of a single O-H center dot center dot center dot O hydrogen bond.

Item Type: Journal Article
Additional Information: Copyright for this article belongs to AMER CHEMICAL SOC, WASHINGTON
Department/Centre: Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Depositing User: Francis Jayakanth
Date Deposited: 15 Feb 2013 12:10
Last Modified: 15 Feb 2013 12:10
URI: http://eprints.iisc.ac.in/id/eprint/45784

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