期刊
JOURNAL OF MOLECULAR STRUCTURE
卷 985, 期 1, 页码 63-69出版社
ELSEVIER
DOI: 10.1016/j.molstruc.2010.10.021
关键词
Phenolic antioxidant; XPS; XES; DFT calculation
资金
- Russian Science Foundation for Basic Research [08-02-00148]
- Research Council of the President of Russian Federation [NSH-3572.2010.2]
- Natural Sciences and Engineering Council of Canada (NCERC)
- Canada research Chair program
We present a study of electronic structure, chemical bonding, and antioxidant activity of phenolic antioxidants (aspirin and paracetamol). X-ray photoelectron and emission spectra of the antioxidants have been simulated by deMon density functional theory (DFT) calculations of the molecules. The chemical bonding of aspirin is characterized by the formation of oxygen 'lone-pair' pi-orbitals which can neutralize free radicals and thus be related to antioxidant properties of the drug. In the case of paracetamol the additional nitrogen 'lone pair' is formed which can explain toxicity of the drug. We propose an evaluation method of antioxidant activity based on the relationship between experimental half-wave oxidation potential (E-p/2) and calculated ionization potentials (I-p) by the DFT calculations, and can conclude that paracetamol has the higher antioxidant activity than aspirin. (C) 2010 Elsevier B.V. All rights reserved.
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