Reaction Mechanism of Criegee Intermediate RCHOO(R=H, CH3) with Nitrogen Dioxide and Formation of HNO3 in the Atmosphere

doi:10.7503/cjcu20170723

Abstract

Abstract: The mechanism of RCHOO(R=H, CH₃)+NO₂ reaction was studied at CCSD(T)/aug-cc-pVTZ//M06-2X/cc-pVDZ level. The influence of the methyl substitution on the reactivity was discussed. The results show that the reaction could take place through three channels addition-decomposition, oxidative H-transfer and hydrogen abstraction. Therein, the oxidative H-transfer reaction, which mainly produces the RCO+HNO₃, is the favorable pathway. The apparent activation energy and release energy of the oxidative H-transfer reaction are 40.51 and 235.04 kJ/mol, respectively. Moreover, the methyl substituent will lead to the increase of the electropositivity on α-C and decrease of the electronegativity on terminal O, which is advantageous to proceed the addition-decomposition and oxidation-hydrogen transfer reaction. However, the reactivity of the addition-decomposition reaction reduced because of the prominent steric effect in syn-CH₃CHOO.

Key words: Criegee intermediate, Nitrogen dioxide, Reaction mechanism, Reaction activity

CLC Number:

O643.1

TrendMD:

ZHOU Liting, LEI Xiaoyang, WANG Weina, CHEN Dongping, LIU Fengyi, WANG Wenliang. Reaction Mechanism of Criegee Intermediate RCHOO(R=H, CH₃) with Nitrogen Dioxide and Formation of HNO₃ in the Atmosphere[J]. Chem. J. Chinese Universities, 2018, 39(5): 956.

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Reaction Mechanism of Criegee Intermediate RCHOO(R=H, CH₃) with Nitrogen Dioxide and Formation of HNO₃ in the Atmosphere

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