Effect of aqueous environment in chemical reactivity of monolignols. A New Fukui Function Study.
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.
Martínez
Carmen
C
Faculty of Wood Technology Engineering, Universidad Michoacana de San Nicolás de Hidalgo, Morelia, Michoacán 58000, Mexico.
Sedano
Miriam
M
Mendoza
Jorge
J
Herrera
Rafael
R
Rutiaga
Jose G
JG
Lopez
Pablo
P
D000143:Acids / Q000737:chemistry*; D005609:Free Radicals / Q000737:chemistry; D007700:Kinetics; D008031:Lignin / Q000737:chemistry*; D015394:Molecular Structure; D020005:Propanols / Q000737:chemistry*
D000143:Acids; D005609:Free Radicals; D020005:Propanols; D008031:Lignin; C020722:cinnamyl alcohol