Conformational influence on the thermal rate constants and product distributions of 2-butanone + H abstraction reactions

被引：6

作者：

Passos, Maiara Oliveira ^{[1
]}

Alves, Tiago Vinicius ^{[1
]}

机构：

[1] Univ Fed Bahia, Dept Fis Quim, Inst Quim, Rua Barao Jeremoabo 147, BR-40170115 Salvador, BA, Brazil

来源：

CHEMICAL PHYSICS LETTERS | 2022年 / 801卷

关键词：

Combustion Mechanism; Partition Functions; Torsional Anharmonicity; Rate Constants; TRANSITION-STATE THEORY; THERMOCHEMICAL KINETICS; NONCOVALENT INTERACTIONS; DENSITY FUNCTIONALS; SHOCK-TUBE; OH; OXIDATION; ABSTRACTION; PREDICTIONS; MECHANISM;

D O I：

10.1016/j.cplett.2022.139723

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Thermal rate constants and product branching ratios for the hydrogen abstraction reactions of 2-butanone by H-atom were estimated employing the multipath canonical variational theory with small-curvature tunneling (MP-CVT/SCT). Torsional anharmonicity due to the hindered rotors was included with the multistructural method based on a coupled torsional potential, MS-T(C). For comparisons, we also determined the rate coefficients with the single-structure and multipath approximations within the harmonic approximation. The overall MP-CVT/SCT thermal rate constants are in excellent agreement with the experimental estimation. The product distributions strongly depend on the recrossing, tunneling, multiple structures, and torsional anharmonicity effects.

引用

页数：7

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