Premium
Calculations and electron spin resonance spectra of syringic and sinapinic acid
Author(s) -
Pečur S.,
Klasinc L.,
Stettmaier K.,
Bors W.,
McGlynn S. P.
Publication year - 2000
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/1097-461x(2000)80:6<1210::aid-qua7>3.0.co;2-e
Subject(s) - syringic acid , chemistry , electron paramagnetic resonance , computational chemistry , resonance (particle physics) , spectral line , organic chemistry , nuclear magnetic resonance , antioxidant , atomic physics , gallic acid , physics , astronomy
Syringic acid (3,5‐dimethoxy‐4‐hydroxybenzoic acid) and sinapinic acid (3,5‐dimethoxy‐4‐hydroxycinnamic acid) are used as model compounds to correlate electron spin resonance (ESR) spectral data with structural and spin distribution information obtained from ab initio (Gaussian94) calculations. ESR spectra and computational results will be used to interpret the antioxidant activity of natural phenolic compounds. © 2000 John Wiley & Sons, Inc. Int J Quant Chem 80: 1210–1215, 2000