Mechanism, kinetics and product nucleation of gas-phase ozonolysis of 3-methyl-3-buten-1-ol in the atmosphere

IF 2 3区化学 Q4 CHEMISTRY, PHYSICAL

Chemical Physics Pub Date : 2025-03-15 DOI:10.1016/j.chemphys.2025.112705

Jiaxin Li , Yanhui Sun , Yunfeng Li

引用次数: 0

Abstract

The unsaturated alcohol 3-methyl-3-buten-1-ol (MBO331) is a typical biogenic volatile organic compound in the atmosphere. The mechanism and kinetics of the MBO331 degradation initiated by O₃ molecules were investigated at the M06-2X/6-311+G(3df,2p)//M06-2X/6-311+G(d,p) level. 4-Hydroxy-2-butanone (P1) is the main product. Molecular dynamics (MD) simulation showed that P1 can form large clusters with SA within 20 ns. The total constant is 8.28 × 10⁻¹⁸ cm³ molecule⁻¹ s⁻¹ at 298 K and 1 atm, and the corresponding lifetime is 2.0 days. This work provides theoretical guidance for the degradation of MBO331 by O₃ molecules and serves as a reference for future experimental studies.

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来源期刊

Chemical Physics 化学-物理：原子、分子和化学物理

CiteScore

4.60

自引率

4.30%

发文量

278

审稿时长

39 days

期刊介绍： Chemical Physics publishes experimental and theoretical papers on all aspects of chemical physics. In this journal, experiments are related to theory, and in turn theoretical papers are related to present or future experiments. Subjects covered include: spectroscopy and molecular structure, interacting systems, relaxation phenomena, biological systems, materials, fundamental problems in molecular reactivity, molecular quantum theory and statistical mechanics. Computational chemistry studies of routine character are not appropriate for this journal.