DFT Studies of the Activity and Reactivity of Limonene in Comparison with Selected Monoterpenes.

ABSTRACT: Nowadays, the effective processing of natural monoterpenes that constitute renewable biomass found in post-production waste into products that are starting materials for the synthesis of valuable compounds is a way to ensure independence from non-renewable fossil fuels and can contribute to reducing global carbon dioxide emissions. The presented research aims to determine, based on DFT calculations, the activity and reactivity of limonene, an organic substrate used in previous preparative analyses, in comparison to selected monoterpenes such as cymene, pinene, thymol, and menthol. The influence of the solvent model was also checked, and the bonds most susceptible to reaction were determined in the examined compounds. With regard to E_HOMO, it was found that limonene reacts more e

SUBMITTER: Rydel-Ciszek K 

PROVIDER: S-EPMC11013946 | biostudies-literature | 2024 Apr

REPOSITORIES: biostudies-literature