Computational investigations on kinetics of reaction between t-butanol and OH radical and ozone formation potential

Shemphang Hynniewta; Makroni Lily; Asit K Chandra

doi:10.1016/j.jmgm.2021.108002

Computational investigations on kinetics of reaction between t-butanol and OH radical and ozone formation potential

J Mol Graph Model. 2021 Nov:108:108002. doi: 10.1016/j.jmgm.2021.108002. Epub 2021 Aug 9.

Authors

Shemphang Hynniewta¹, Makroni Lily², Asit K Chandra³

Affiliations

¹ Department of Chemistry, North-Eastern Hill University, Shillong, 793 022, India.
² Key Laboratory of Applied Surface and Colloid Chemistry of Ministry of Education, Key Laboratory for Macromolecular Science of Shaanxi Province, School of Chemistry & Chemical Engineering, Shaanxi Normal University, Xi'an, Shaanxi, 710119, China.
³ Department of Chemistry, North-Eastern Hill University, Shillong, 793 022, India. Electronic address: akchandra@nehu.ac.in.

PMID: 34391199
DOI: 10.1016/j.jmgm.2021.108002

Abstract

The kinetics of the gas-phase atmospheric reaction of t-butanol with OH radicals is computationally studied using the CCSD(T)/aug-cc-pVTZ//M06-2X/6-311++G(d,p) level of calculation. The rate coefficients are evaluated for a wide temperature range of 250-1200 K and the calculated rate coefficient value of 0.83×10^-12cm³molecule^-1s^-1 at 298K is in close agreement with experimental results. The H-abstraction from the -CH₃ group is predicted to be the main reaction channel. A weak negative temperature dependence of rate coefficient is observed in 250-300 K. The study also highlighted the possibility of re-generation of OH radicals at higher temperature. The ozone formation potential of t-butanol in the troposphere has also been estimated and discussed.

Keywords: CCSD(T); H-abstraction; Kinetics; OH radical; Ozone formation potential; Tert-butanol.

Publication types

Research Support, Non-U.S. Gov't

MeSH terms

Hydroxyl Radical
Kinetics
Ozone*
Temperature
tert-Butyl Alcohol

Substances

Hydroxyl Radical
Ozone
tert-Butyl Alcohol