Theoretical study on the atmospheric reaction of CH3O2 with OH

被引:11
作者
Bian, He [1 ]
Zhang, Shiguo [1 ]
Zhang, Huiming [1 ]
机构
[1] Binzhou Univ, Dept Chem Engn, Binzhou Key Lab Mat Chem, Binzhou 256603, Peoples R China
关键词
density functional theory; CH3O2; radical; OH radical; reaction mechanism; atmospheric chemistry; POTENTIAL-ENERGY SURFACE; PRESSURE-DEPENDENCE; PRODUCT CHANNELS; GAS-PHASE; KINETICS; TEMPERATURE; CL; CHEMISTRY; ISOMERS; ATOMS;
D O I
10.1002/qua.24946
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
A quantum chemical investigation on the reaction mechanism of CH3O2 with OH has been performed. Based on B3LYP and QCISD(T) calculations, seven possible singlet pathways and seven possible triplet pathways have been found. On the singlet potential energy surface (PES), the most favorable channel starts with a barrierless addition of O atom to CH3O2 leading to CH3OOOH and then the OO bond dissociates to give out CH3O+HO2. On the triplet PES, the calculations indicate that the dominant products should be (CH2O2)-C-3+H2O with an energy barrier of 29.95 kJ/mol. The results obtained in this work enrich the theoretical information of the title reaction and provide guidance for analogous atmospheric chemistry reactions. (c) 2015 Wiley Periodicals, Inc.
引用
收藏
页码:1181 / 1186
页数:6
相关论文
共 41 条
[1]   Mechanistic study of the CH3O2•+HO2•→CH3O2H+O2 reaction in the gas phase.: Computational evidence for the formation of a hydrogen-bonded diradical complex [J].
Anglada, Josep M. ;
Olivella, Santiago ;
Sole, Albert .
JOURNAL OF PHYSICAL CHEMISTRY A, 2006, 110 (18) :6073-6082
[2]   Kinetic study of the CH3O2+Br reaction at 298 K [J].
Aranda, A ;
Laverdet, G ;
Le Bras, G ;
Poulet, G .
JOURNAL DE CHIMIE PHYSIQUE ET DE PHYSICO-CHIMIE BIOLOGIQUE, 1998, 95 (05) :963-972
[3]   On the importance of the reaction between OH and RO2 radicals [J].
Archibald, A. T. ;
Petit, A. S. ;
Percival, C. J. ;
Harvey, J. N. ;
Shallcross, D. E. .
ATMOSPHERIC SCIENCE LETTERS, 2009, 10 (02) :102-108
[4]   Kinetics of the CH3O2+NO2 reaction:: A temperature and pressure dependence study using chemical ionisation mass spectrometry [J].
Bacak, A ;
Bardwell, MW ;
Raventós-Duran, MT ;
Percival, CJ ;
Hamer, PD ;
Shallcross, DE .
CHEMICAL PHYSICS LETTERS, 2006, 419 (1-3) :125-129
[5]   Kinetics of the reaction of CH3O2+NO:: A temperature and pressure dependence study with chemical ionization mass spectrometry [J].
Bacak, A ;
Bardwell, MW ;
Raventos, MT ;
Percival, CJ ;
Sanchez-Reyna, G ;
Shallcross, DE .
JOURNAL OF PHYSICAL CHEMISTRY A, 2004, 108 (48) :10681-10687
[6]   A discharge-flow study of the kinetics of the reactions of IO with CH3O2 and CF3O2 [J].
Bale, CSE ;
Canosa-Mas, CE ;
Shallcross, DE ;
Wayne, RP .
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2005, 7 (10) :2164-2172
[7]   Rate constant of the reaction between CH3O2 and OH radicals [J].
Bossolasco, Adriana ;
Farago, Eszter P. ;
Schoemaecker, Coralie ;
Fittschen, Christa .
CHEMICAL PHYSICS LETTERS, 2014, 593 :7-13
[8]   Pressure and Temperature Dependence of Methyl Nitrate Formation in the CH3O2+NO Reaction [J].
Butkovskaya, Nadezhda ;
Kukui, Alexandre ;
Le Bras, Georges .
JOURNAL OF PHYSICAL CHEMISTRY A, 2012, 116 (24) :5972-5980
[9]   Mechanistic and dynamic investigations for multi-channel reaction of CH3O2+NO [J].
Cheng, XL ;
Zhou, ZY ;
Zhao, YY ;
Sun, YF ;
Zhu, Y .
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2005, 725 (1-3) :103-109
[10]   A qualitative failure of B3LYP for textbook organic reactions [J].
Cheron, Nicolas ;
Jacquemin, Denis ;
Fleurat-Lessard, Paul .
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2012, 14 (19) :7170-7175