title: Oxidative Cleavage of the β-O-4 Linkage of Lignin by Transition Metals: Catalytic Properties and the Performance of Density Functionals.
abstract: The catalytic degradation of lignin is of considerable interest because the depolymerization of lignin to small molecules is the initial step for the conversion of lignin to biofuels and other useful chemicals. Because of the complex structure of lignin, methoxyethane was used in this study as a representative model of the most common linkage within lignin, the β-O-4 linkage. The completely renormalized coupled cluster with singles, doubles, and perturbative triples [CR-CCSD(T)] method was used to calculate the energetics of the C-O bond cleavage in methoxyethane by late 3d, 4d, and 5d transition metal atoms and to evaluate the performance of a set of density functionals (BLYP, B97D, TPSS, M06L, B3LYP, PBE0, M06, TPSSh, and B2PLYP) in predicting the reaction energetics.
authors.affiliation: Department of Chemistry and Center for Advanced Scientific Computing and Modeling, University of North Texas , Denton, Texas 76203-5017, United States.
authors.forename: Jiaqi
authors.initials: J
authors.lastname: Wang
authors.affiliation: Department of Chemistry and Center for Advanced Scientific Computing and Modeling, University of North Texas , Denton, Texas 76203-5017, United States.
authors.forename: Lily
authors.initials: L
authors.lastname: Liu
authors.affiliation: Department of Chemistry and Center for Advanced Scientific Computing and Modeling, University of North Texas , Denton, Texas 76203-5017, United States.
authors.forename: Angela K
authors.initials: AK
authors.lastname: Wilson