Radicalization and Radical Catalysis of Biomass Sugars: Insights from First-principles Studies.

ABSTRACT: Ab initio and density functional calculations are conducted to investigate the radicalization processes and radical catalysis of biomass sugars. Structural alterations due to radicalization generally focus on the radicalized sites, and radicalization affects H-bonds in D-fructofuranose more than in D-glucopyranose, potentially with outcome of new H-bonds. Performances of different functionals and basis sets are evaluated for all radicalization processes, and enthalpy changes and Gibbs free energies for these processes are presented with high accuracy, which can be referenced for subsequent experimental and theoretical studies. It shows that radicalization can be utilized for direct transformation of biomass sugars, and for each sugar, C rather than O sites are always preferred for radicali

SUBMITTER: Yang G 

PROVIDER: S-EPMC4942814 | biostudies-literature | 2016 Jul

REPOSITORIES: biostudies-literature