6 research outputs found
Assessment of Microwave versus Conventional Heating Induced Degradation of Olive Oil by VIS Raman Spectroscopy and Classical Methods
Get PDFAssessment of Microwave versus Conventional Heating Induced Degradation of Olive Oil by VIS Raman Spectroscopy and Classical Methods
Get PDF15+ MILLION TOP 1% MOST CITED SCIENTIST 12.2% AUTHORS AND EDITORS FROM TOP 500 UNIVERSITIES Chapter from the book Advances in Induction and Microwave Heating of Mineral and Organic Materials Downloaded from: http://www.intechopen.com/books/advances-in-ind
No full textVibrational spectroscopy and density functional theory analysis of 3-O-caffeoylquinic acid
No full textDensity 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
