Theoretical Insights into the Gas-Phase Oxidation of 3-Methyl-2-butene-1-thiol by the OH Radical: Thermochemical and Kinetic Analysis.

ABSTRACT: 3-Methyl-2-butene-1-thiol ((CH₃)₂C═CH-CH₂-SH; MBT) is a recently identified volatile organosulfur compound emitted from Cannabis sativa and is purported to contribute to its skunky odor. To understand its environmental fate, hydroxyl radical (^•OH)-mediated oxidation of MBT was conducted using high-level quantum chemical and theoretical kinetic calculations. Three stable conformers were identified for the title molecule. Abstraction and addition pathways are possible for the MBT + OH radical reaction, and thus, potential energy surfaces involving H-abstraction and ^•OH addition were computed at the CCSD(T)/aug-cc-pV(T+d)Z//M06-2X/aug-cc-pV(T+d)Z level of theory. The barrier height for the addition of the OH radical to a C atom of

SUBMITTER: Arathala P 

PROVIDER: S-EPMC10961829 | biostudies-literature | 2024 Mar

REPOSITORIES: biostudies-literature