Investigation on the Gas-Phase reaction of OH radicals with p-Toluidine

被引：5

作者：

Hung, Tran H. ^{[1
]}

Pham, Tien, V ^{[2
]}

机构：

[1] Hanoi Architectural Univ, Dept Chem, Hanoi, Vietnam

[2] Hanoi Univ Sci & Technol, Sch Chem & Life Sci, Hanoi, Vietnam

来源：

CHEMICAL PHYSICS LETTERS | 2024年 / 856卷

关键词：

P-toluidine; OH radicals; Transition State Theory; Rice-Ramsperger-Kassel-Marcus; Climate change; M-XYLENE; C-H; BENZENE; STATE; DEPENDENCE; KINETICS; ANILINE; ADDUCTS; TOLUENE; ENERGY;

D O I：

10.1016/j.cplett.2024.141653

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：

The CCSD(T)//M06-2X/6-311++G(3df,2p) level of theory was used to build the potential energy surface of the p-toluidine + center dot OH reaction. The calculated results show that p-CH3-C6H4-center dot NH is the key product if T=300-2000 K with branching ratios from 50 % to 36 %. At higher temperatures, p-center dot CH2-C6H4-NH2 prevails with product yield exceeding 34 %. Compared to the C6H5NH2 + center dot OH reaction, the present reaction is slower; however, it is faster than the reactions of toluene and m-toluidine with center dot OH radicals. The atmospheric lifetime of p-toluidine, 3.7 h, reveals that this compound can be lost quickly and has an insignificant impact on climate change.

引用

页数：9

共 45 条

[1] Computational Study of the Reactions of Methanol with the Hydroperoxyl and Methyl Radicals. 1. Accurate Thermochemistry and Barrier Heights [J].