硝酸异丙酯与Cl原子、 OH和NO3自由基反应的机理及动力学

Cuihong Sun; Liqiang Lyu; Ying Liu; Yan Wang; Jing Yang; Shaowen Zhang

doi:10.7503/cjcu20210591

硝酸异丙酯与Cl原子、 OH和NO₃自由基反应的机理及动力学

Translated title of the contribution: Mechanism and Kinetics on the Reaction of Isopropyl Nitrate with Cl, OH and NO₃ Radicals

Cuihong Sun^*, Liqiang Lyu, Ying Liu, Yan Wang, Jing Yang, Shaowen Zhang

^*Corresponding author for this work

School of Chemistry and Chemical Engineering

Shijiazhuang University

Research output: Contribution to journal › Article › peer-review

Abstract

The reaction mechanism of (CH₃)₂CHONO₂ with X(X=Cl, OH and NO₃ radical) was studied at M06-2X/ 6-311++G(d, p) level of theory, and the energy of the stationary points was calculated by CCSD(T) method. The kinetics of the reaction was calculated by the conventional transition state theory. The hydrogen bonded complexes are formed firstly by isopropyl nitrate and X radical, and X radical can abstract the α-H or β-H atoms from (CH₃)₂CHONO₂. The α-H abstraction is the main channel, and the main products are (CH₃)₂CO + NO₂ + HCl(H₂O or HNO₃). The yield of α-H abstraction products decreases as the temperature increases from 200 K to 500 K for IPN + OH reaction. The overall rate constant for the reaction of (CH₃)₂CHONO₂ with Cl atom, OH and NO₃ radical at 300 K is 3.933×10^-11, 1.182×10^-13, and 7.134×10^-19 cm³·molecule^-1·s^-1, respectively. The theoretical kinetics data is in consistent with the previous experimental values for the reaction of OH with isopropyl nitrate.

Translated title of the contribution	Mechanism and Kinetics on the Reaction of Isopropyl Nitrate with Cl, OH and NO₃ Radicals
Original language	Chinese (Traditional)
Article number	20210591
Journal	Kao Teng Hsueh Hsiao Hua Heush Hsueh Pao/ Chemical Journal of Chinese Universities
Volume	43
Issue number	2
DOIs	https://doi.org/10.7503/cjcu20210591
Publication status	Published - 10 Feb 2022

Access to Document

10.7503/cjcu20210591

Cite this

@article{3bde9f23abde4616a5a48b903059013f,

title = "硝酸异丙酯与Cl原子、 OH和NO3自由基反应的机理及动力学",

abstract = "The reaction mechanism of (CH3)2CHONO2 with X(X=Cl, OH and NO3 radical) was studied at M06-2X/ 6-311++G(d, p) level of theory, and the energy of the stationary points was calculated by CCSD(T) method. The kinetics of the reaction was calculated by the conventional transition state theory. The hydrogen bonded complexes are formed firstly by isopropyl nitrate and X radical, and X radical can abstract the α-H or β-H atoms from (CH3)2CHONO2. The α-H abstraction is the main channel, and the main products are (CH3)2CO + NO2 + HCl(H2O or HNO3). The yield of α-H abstraction products decreases as the temperature increases from 200 K to 500 K for IPN + OH reaction. The overall rate constant for the reaction of (CH3)2CHONO2 with Cl atom, OH and NO3 radical at 300 K is 3.933×10-11, 1.182×10-13, and 7.134×10-19 cm3·molecule-1·s-1, respectively. The theoretical kinetics data is in consistent with the previous experimental values for the reaction of OH with isopropyl nitrate.",

keywords = "Isopropyl nitrate, Kinetics, Radical, Reaction mechanism",

author = "Cuihong Sun and Liqiang Lyu and Ying Liu and Yan Wang and Jing Yang and Shaowen Zhang",

year = "2022",

month = feb,

day = "10",

doi = "10.7503/cjcu20210591",

language = "繁体中文",

volume = "43",

journal = "Kao Teng Hsueh Hsiao Hua Heush Hsueh Pao/ Chemical Journal of Chinese Universities",

issn = "0251-0790",

publisher = "Higher Education Press Limited Company",

number = "2",

}

TY - JOUR

T1 - 硝酸异丙酯与Cl原子、 OH和NO3自由基反应的机理及动力学

AU - Sun, Cuihong

AU - Lyu, Liqiang

AU - Liu, Ying

AU - Wang, Yan

AU - Yang, Jing

AU - Zhang, Shaowen

PY - 2022/2/10

Y1 - 2022/2/10

N2 - The reaction mechanism of (CH3)2CHONO2 with X(X=Cl, OH and NO3 radical) was studied at M06-2X/ 6-311++G(d, p) level of theory, and the energy of the stationary points was calculated by CCSD(T) method. The kinetics of the reaction was calculated by the conventional transition state theory. The hydrogen bonded complexes are formed firstly by isopropyl nitrate and X radical, and X radical can abstract the α-H or β-H atoms from (CH3)2CHONO2. The α-H abstraction is the main channel, and the main products are (CH3)2CO + NO2 + HCl(H2O or HNO3). The yield of α-H abstraction products decreases as the temperature increases from 200 K to 500 K for IPN + OH reaction. The overall rate constant for the reaction of (CH3)2CHONO2 with Cl atom, OH and NO3 radical at 300 K is 3.933×10-11, 1.182×10-13, and 7.134×10-19 cm3·molecule-1·s-1, respectively. The theoretical kinetics data is in consistent with the previous experimental values for the reaction of OH with isopropyl nitrate.

AB - The reaction mechanism of (CH3)2CHONO2 with X(X=Cl, OH and NO3 radical) was studied at M06-2X/ 6-311++G(d, p) level of theory, and the energy of the stationary points was calculated by CCSD(T) method. The kinetics of the reaction was calculated by the conventional transition state theory. The hydrogen bonded complexes are formed firstly by isopropyl nitrate and X radical, and X radical can abstract the α-H or β-H atoms from (CH3)2CHONO2. The α-H abstraction is the main channel, and the main products are (CH3)2CO + NO2 + HCl(H2O or HNO3). The yield of α-H abstraction products decreases as the temperature increases from 200 K to 500 K for IPN + OH reaction. The overall rate constant for the reaction of (CH3)2CHONO2 with Cl atom, OH and NO3 radical at 300 K is 3.933×10-11, 1.182×10-13, and 7.134×10-19 cm3·molecule-1·s-1, respectively. The theoretical kinetics data is in consistent with the previous experimental values for the reaction of OH with isopropyl nitrate.

KW - Isopropyl nitrate

KW - Kinetics

KW - Radical

KW - Reaction mechanism

UR - http://www.scopus.com/inward/record.url?scp=85125184321&partnerID=8YFLogxK

U2 - 10.7503/cjcu20210591

DO - 10.7503/cjcu20210591

M3 - 文章

AN - SCOPUS:85125184321

SN - 0251-0790

VL - 43

JO - Kao Teng Hsueh Hsiao Hua Heush Hsueh Pao/ Chemical Journal of Chinese Universities

JF - Kao Teng Hsueh Hsiao Hua Heush Hsueh Pao/ Chemical Journal of Chinese Universities

IS - 2

M1 - 20210591

ER -

硝酸异丙酯与Cl原子、 OH和NO₃自由基反应的机理及动力学

Abstract

Access to Document

Other files and links

Fingerprint

Cite this