| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 443609 | Journal of Molecular Graphics and Modelling | 2009 | 6 Pages |
Abstract
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.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Carmen Martínez, Miriam Sedano, Jorge Mendoza, Rafael Herrera, Jose G. Rutiaga, Pablo Lopez,