Theoretical study on the reaction mechanism of ozone addition to the double bonds of keto-limonene

被引：10

作者：

Jiang, Lei ^{[1
,2
]}

Xu, Yisheng ^{[1
]}

Yin, Baohui ^{[1
]}

Bai, Zhipeng ^{[1
]}

机构：

[1] Chinese Res Inst Environm Sci, State Key Lab Environm Criteria & Risk Assessment, Beijing 100012, Peoples R China

[2] Peking Univ, Coll Environm Sci & Engn, Beijing 100871, Peoples R China

来源：

JOURNAL OF ENVIRONMENTAL SCIENCES | 2012年 / 24卷 / 01期

基金：

中国国家自然科学基金;

关键词：

keto-limonene; O-3; transition state theory; GAS-PHASE REACTIONS; SECONDARY ORGANIC AEROSOL; OH ADDITION; ATMOSPHERIC OXIDATION; KINETIC MECHANISM; AB-INITIO; OZONOLYSIS; ISOPRENE; NITROGEN; PRODUCT;

D O I：

10.1016/S1001-0742(11)60738-9

中图分类号：

X [环境科学、安全科学];

学科分类号：

08 ; 0830 ;

摘要：

The reaction mechanism of ozone (O-3) addition to the double bonds of gas phase keto-limonene was investigated using ab initio methods. Two different possibilities for O-3 addition to the double bond were considered and two corresponding van der Waals complexes (Complex 1 and Complex 2) were found for 1-endo and 2-endo. The rate constants were calculated using the transition state theory at the CCSD(T)/6-31G(d) + CF//B3LYP/6-31G(d,p) level. The high-pressure limit of the total rate constant at 298 K was 3.51 x 10(-16) cm(3)/(molecule.sec), which was in a good agreement with the experimental data.

引用

页码：147 / 151

页数：5

共 50 条

[41] Theoretical Study on the Reaction of p-Cymene with Ozone
Park, Jiho
Kim, Hahkjoon
BULLETIN OF THE KOREAN CHEMICAL SOCIETY, 2021, 42 (06) : 832 - 835
[42] Theoretical Study on the Reaction of (+)-2-Carene with Ozone
Park, Jiho
Kim, Hahkjoon
BULLETIN OF THE KOREAN CHEMICAL SOCIETY, 2015, 36 (06) : 1717 - 1720
[43] Theoretical investigation on the reaction mechanism of ozone with chlorine, bromine and iodine atoms
Nandi, G.
Naskar, S.
Ghosh, T. K.
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2021, 1204
[44] Reactions of N+ ions with ethylene:: a theoretical study on the addition mechanism into the olefin double bond
Di Stefano, M
Rosi, M
Sgamellotti, A
CHEMICAL PHYSICS, 2004, 297 (1-3) : 121 - 131
[45] Theoretical study of the phosphotriesterase reaction mechanism
Chen, Shi-Lu
Fang, Wei-Hai
Himo, Fahmi
JOURNAL OF PHYSICAL CHEMISTRY B, 2007, 111 (06): : 1253 - 1255
[46] Reaction mechanism of deoxyribonucleotidase: A theoretical study
Himo, F
Guo, JD
Rinaldo-Matthis, A
Nordlund, P
JOURNAL OF PHYSICAL CHEMISTRY B, 2005, 109 (42): : 20004 - 20008
[47] Mechanism of the Pechmann Reaction: A Theoretical Study
Daru, Janos
Stirling, Andras
JOURNAL OF ORGANIC CHEMISTRY, 2011, 76 (21): : 8749 - 8755
[48] Theoretical study on the reaction mechanism of bis-addition of methyl azide to C60
Zhuang, XX
Yang, ZY
Zhang, JC
Cao, WL
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2006, 760 (1-3): : 45 - 52
[49] Addition of tert-butyl radical to substituted alkenes. A theoretical study of the reaction mechanism
1600, (116):
[50] THEORETICAL STUDY ON THE ADDITION REACTION MECHANISM BETWEEN PROPADIENYLIDENE AND FORMALDEHYDE: AN ALTERNATIVE APPROACH TO THE FORMATION OF FURAN
Jing, Ying
Liu, Hui
Yu, Yang
Tan, Xiaojun
Wang, Hailong
Wang, Fang
Du, Xinglou
Chen, Yungang
REVUE ROUMAINE DE CHIMIE, 2013, 58 (9-10) : 799 - +

← 1 2 3 4 5 →