title: Vibrational spectroscopy and density functional theory analysis of 3-O-caffeoylquinic acid.
abstract: 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.
authors.affiliation: Department of Inorganic and Physical Chemistry, Indian Institute of Science, Bangalore 560 012, India.
authors.forename: Soni
authors.initials: S
authors.lastname: Mishra
authors.forename: Poonam
authors.initials: P
authors.lastname: Tandon
authors.forename: Pinkie J
authors.initials: PJ
authors.lastname: Eravuchira
authors.forename: Rasha M
authors.initials: RM
authors.lastname: El-Abassy
authors.forename: Arnulf
authors.initials: A
authors.lastname: Materny
mesh_terms: D000042:Absorption; D002726:Chlorogenic Acid / Q000737:chemistry*; D007536:Isomerism; D007700:Kinetics; D008958:Models, Molecular; D008968:Molecular Conformation; D011789:Quantum Theory; D013059:Spectrum Analysis, Raman; D055672:Static Electricity; D013816:Thermodynamics; D014732:Vibration
chemical_list: D002726:Chlorogenic Acid