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Vibrational spectroscopy and density functional theory analysis of 3-O-caffeoylquinic acid

Mishra, Soni and Tandon, Poonam and Eravuchira, Pinkie J and El-Abassy, Rasha M and Materny, Arnulf (2013) Vibrational spectroscopy and density functional theory analysis of 3-O-caffeoylquinic acid. In: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 104 . pp. 358-367.

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Official URL: http://dx.doi.org/10.1016/j.saa.2012.11.082


Density functional theory (DFT) calculations are being performed to investigate the geometric, vibrational, and electronic properties of the chlorogenic acid isomer 3-CQA (1R,3R,4S,5R)-3-{(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4, 5-trihydroxycyclohexanecarboxylic acid), a major phenolic compound in coffee. DFT calculations with the 6-311G(d,p) basis set produce very good results. The electrostatic potential mapped onto an isodensity surface has been obtained. A natural bond orbital analysis (NBO) has been performed in order to study intramolecular bonding, interactions among bonds, and delocalization of unpaired electrons. HOMO-LUMO studies give insights into the interaction of the molecule with other species. The calculated HOMO and LUMO energies indicate that a charge transfer occurs within the molecule. (C) 2012 Elsevier B.V. All rights reserved.

Item Type: Journal Article
Additional Information: Copyright of this article belongs to Elsevier Science.
Keywords: Raman Spectroscopy; Chlorogenic Acid; Vibrational Analysis; DFT; NBO
Department/Centre: Division of Chemical Sciences > Inorganic & Physical Chemistry
Depositing User: Francis Jayakanth
Date Deposited: 10 Apr 2013 07:13
Last Modified: 10 Apr 2013 07:13
URI: http://eprints.iisc.ac.in/id/eprint/46315

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