期刊
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
卷 28, 期 2, 页码 196-201出版社
ELSEVIER SCIENCE INC
DOI: 10.1016/j.jmgm.2009.07.002
关键词
DFT; Fukui function; Intrinsic reactivity; Lignin; Monolignols; Free radicals
类别
资金
- National Science and Technology Council (CONACYT-Mexico)
- Michoacan State Science and Technology Council (COECYT-Michoacan)
- Education Ministry (PROMEP-SEP)
The free radical reactivity of monolignols can be explained in terms of the Fukui function and the local hard and soft acids and bases (HSAB) principle to determine the potential linkages among them for reactions involving free radicals. Our results in gas-phase and aqueous environment elucidate the most probable free radical resonance structures in monolignols. Their reactivity toward nucleophilic or electrophilic species was described applying the Fukui function after a second analysis of the selected resonance structures. Methodology herein described could differentiate the inherent nature of one radical from another. (C) 2009 Elsevier Inc. All rights reserved.
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