Valuable chemicals from lignin: model molecular studies for C-C oxidative bond cleavage of diols promoted by vanadium catalysts.

In this Thesis Project, an in depth DFT computational study on oxidative C-C bond cleavage in vicinal diols catalyzed by V-aminotriphenolate complex VO-TPA(Cl,Cl) is performed. In particular, the role of the substituents on diols in the C-C cleavage key-step is investigated. Since reactants and products lie on different electronic potential energy surfaces, the thermal mechanism on the singlet as well as triplet state is explored. Spin-orbit relativistic calculations are also included. Finally, a possible role of light on the catalyst is studied via TD-DFT calculations for a rational design of efficient catalytic processes.