Probing the mechanism of the conversion of methyl levulinate into γ-valerolactone catalyzed by Al(OiPr)₃ in an alcohol solvent: a DFT study.

ABSTRACT: Biomass-derived γ-valerolactone (GVL) is a versatile chemical that can be used in various fields. As an efficient, cheap, and sustainable catalyst, Al(OiPr)₃ has been successfully used in the conversion of methyl levulinate (ML) to GVL in the solvent isopropanol (IPA). However, the molecular mechanism of this conversion catalyzed by Al(OiPr)₃ remains ambiguous. To investigate the mechanism of the conversion of ML to GVL catalyzed by Al(OiPr)₃, the reaction pathways, including the transesterification, Meerwein-Ponndorf-Verley (MPV) hydrogenation, and ring-closure steps, were probed using density functional theory (DFT) calculations at the M062X-D3/def2-TZVP level. Among the elementary steps, it is found that ring-closure is the rate-determining step and that

SUBMITTER: Ju Z 

PROVIDER: S-EPMC8979184 | biostudies-literature | 2022 Jan

REPOSITORIES: biostudies-literature