The influence of a single water molecule on the reaction of BrO + HONO

Yunju Zhang; Meilian Zhao; Yongguo Liu; Yuxi Sun

doi:10.1016/j.jmgm.2022.108261

The influence of a single water molecule on the reaction of BrO + HONO

J Mol Graph Model. 2022 Nov:116:108261. doi: 10.1016/j.jmgm.2022.108261. Epub 2022 Jul 7.

Authors

Yunju Zhang¹, Meilian Zhao², Yongguo Liu³, Yuxi Sun⁴

Affiliations

¹ Key Laboratory of Photoinduced Functional Materials, Mianyang Normal University, Mianyang, 621000, PR China; Beijing Key Laboratory of Flavor Chemistry, Beijing Technology and Business University (BTBU), 100048, Beijing, PR China. Electronic address: zhangyj010@nenu.edu.cn.
² College of Medical Technology, Chengdu University of Traditional Chinese Medicine Liutai Avenue, Wenjiang District, Chengdu, PR China.
³ Beijing Key Laboratory of Flavor Chemistry, Beijing Technology and Business University (BTBU), 100048, Beijing, PR China.
⁴ Key Laboratory of Photoinduced Functional Materials, Mianyang Normal University, Mianyang, 621000, PR China.

PMID: 35926333
DOI: 10.1016/j.jmgm.2022.108261

Abstract

Quantum chemical computations and transition state theory are employed to systematically research the influence of a single molecule water on the BrO + HONO reaction. Two distinct reactions, namely BrO + trans-HONO and BrO + cis-HONO are explored for the reaction in the absence of water, which is mainly decided by the configuration of HONO. With introduction a single water molecule to the reaction, the rate coefficient of the channel starting from BrO + cis-HONO and BrO + trans-HONO are 2.43 × 10^-19 and 5.22 × 10^-22 cm³ molecule^-1 s^-1, which is larger than the reaction in the absence of water. For further comprehend the impact of water on the BrO + HONO reaction, it is necessary to compute the effective rate coefficient by taking into account the concentration of water. The water-assisted effective rate coefficients for the BrO + HONO reaction are smaller than that the reaction in the absence of water. The reaction of BrO with cis-HONO is feasible both in absence and existence of water.

Keywords: BrO; H(2)O; HONO; Rate coefficient; Reaction mechanism.

Publication types

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

MeSH terms

Nitrous Acid* / chemistry
Water* / chemistry

Substances

Water
Nitrous Acid