Applications of Computational Chemistry to Selected Problems …
469
Fig. 4 N-arylformimidate formed during the reaction
3.2 DFT Studies of Reaction Pathways in Excited States
Gazi et al. used a vanadium(V)-oxo complex (Fig. 5) for photocatalytic C–C bond
cleavage of a (β-O-4) lignin model compound under visible light irradiation [55,
56]. Lignin is one of the major constituents of abundantly available lignocellulosic
biomass [57, 58], but as compared with the other two major constituents, namely cellulose and hemicelluloses, lignin is notoriously resistant to various kinds of degradation processes, thus making its selective depolymerization under ambient conditions
difficult. Lignin is known to have several typical linkages in its structure, and β-O-4
is the most abundant one [59, 60]. The development of methods for efficient lignin
depolymerization is highly desired because it could reduce the reliance on fossil
fuels in synthesizing aromatic compounds. In addition, if visible light is efficiently
utilized, fossil fuels will not have to be used to drive reactions. The use of vanadium
Fig. 5 Vanadium(V)-oxo
complex examined
469
Fig. 4 N-arylformimidate formed during the reaction
3.2 DFT Studies of Reaction Pathways in Excited States
Gazi et al. used a vanadium(V)-oxo complex (Fig. 5) for photocatalytic C–C bond
cleavage of a (β-O-4) lignin model compound under visible light irradiation [55,
56]. Lignin is one of the major constituents of abundantly available lignocellulosic
biomass [57, 58], but as compared with the other two major constituents, namely cellulose and hemicelluloses, lignin is notoriously resistant to various kinds of degradation processes, thus making its selective depolymerization under ambient conditions
difficult. Lignin is known to have several typical linkages in its structure, and β-O-4
is the most abundant one [59, 60]. The development of methods for efficient lignin
depolymerization is highly desired because it could reduce the reliance on fossil
fuels in synthesizing aromatic compounds. In addition, if visible light is efficiently
utilized, fossil fuels will not have to be used to drive reactions. The use of vanadium
Fig. 5 Vanadium(V)-oxo
complex examined