Atmospheric Degradation Mechanism of Isoamyl Acetate Initiated by OH Radicals and Cl Atoms Revealed by Quantum Chemical Calculations and Kinetic Modeling

Hutama, Aulia Sukma and Marlina, Lala Adetia and Akram, Muhammad Bahy and Wijaya, Karna and Sari, Reka Mustika and Saputri, Wahyu Dita (2024) Atmospheric Degradation Mechanism of Isoamyl Acetate Initiated by OH Radicals and Cl Atoms Revealed by Quantum Chemical Calculations and Kinetic Modeling. Journal of Physical Chemistry A, 128 (39). pp. 8483-8500. ISSN 10895639

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Abstract

Isoamyl acetate is one of the volatile organic compound class molecules relevant to agricultural and industrial applications. With the growing interest in isoamyl acetate applications in industry, the atmospheric fate of isoamyl acetate must be considered. Reaction mechanisms, potential energy profiles, and rate constants of isoamyl acetate reaction with atmospheric relevant oxidant OH radicals and Cl atoms have been obtained from the quantum chemical calculations and kinetic modeling. The geometry optimizations were conducted using M06-2X/6-311++G(3df,3pd) followed by single point-energy calculations at the DLPNO-CCSD(T) method with an extrapolated complete basis set. The rate constants were calculated by solving the master equation. A hydrogen-abstraction reaction dominates the first step of isoamyl acetate degradation, while the addition-substitution reaction plays a small role in the degradation products. The kinetic study was conducted to evaluate the rate constants within a temperature range of 200-400 K. The total rate constants for the isoamyl acetate degradation reactions initiated by the OH radical and Cl atom were determined to be 6.96 × 10-12 and 1.27 × 10-10 cm3 molecule-1 s-1, respectively, under standard temperature and pressure conditions. The product degradation mechanism, ozone formation potential, and atmospheric impacts were discussed.

Item Type: Article
Uncontrolled Keywords: Atmospheric Degradation Mechanism; Isoamyl Acetate;OH Radicals; Cl Atoms; Quantum Chemical Calculations; Kinetic Modeling
Subjects: Q Science > QD Chemistry
Divisions: Faculty of Mathematics and Natural Sciences > Chemistry Department
Depositing User: Wiyarsih Wiyarsih
Date Deposited: 12 Mar 2025 06:45
Last Modified: 12 Mar 2025 06:45
URI: https://ir.lib.ugm.ac.id/id/eprint/15724

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