Comprehensive Oxidation Mechanism of <i>n</i>-Butylamine and 2-Butylamine by H and OH Radicals: Insights into Reactivity.

ABSTRACT: This study presents the accurate thermal rate constants for a series of hydrogen abstraction reactions involving 1- and 2-butylamine and key radicals H and OH. The potential energy surface resulting from these reactions was examined by using the M08-HX/ma-TZVP level of theory. The rate coefficients were calculated within the multistructural canonical variational theory with small-curvature tunneling correction (MS-CVT/SCT). Multistructural effects and the torsional anharmonicity corrections were evaluated through the rovibrational partition function calculated with the multistructural method based on a coupled torsional potential (MS-T). Our results demonstrated an influence of the position of the amino functional group on the kinetics. The gradual decrease in barrier heights was observed

SUBMITTER: Nascimento JL 

PROVIDER: S-EPMC12169691 | biostudies-literature | 2025 Jun

REPOSITORIES: biostudies-literature