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Theoretical study on the chemical formation mechanism of a beta-myrcene ozonolysis reaction under atmospheric conditions
Department固体润滑国家重点实验室
Zhao YY(赵宇阳)1; Bai J(白静)1; Zhang CX(张晨曦)1; Gong C(功臣)1; Sun XM(孙孝敏)1,2
2012
Source PublicationCANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE
ISSN0008-4042
Volume90Issue:8Pages:708-715
AbstractDensity functional theory (DFT) was used to study the beta-myrcene ozonolysis reaction. The reactants, intermediates, transition states, and products were optimized at the MPWB1K/6-31G(d, p) level. The single-point energies were performed at the MPWB1K/6-311+G(3df,2p) level. The profiles of the potential energy surfaces were constructed and the rate constants of the reaction steps were analyzed. The possible reaction mechanisms for the ozonolysis intermediates in real atmosphere are also discussed. Based on quantum chemistry information, the rate constants were calculated using Rice-Ramsperger-Kassel-Marcus (RRKM) theory and the canonical variational transition-state theory (CVT) with small curvature tunneling effect (SCT). Arrhenius equations of rate constants over the temperature range of 200-800 K are provided, and the lifetimes of the reaction species in the troposphere were estimated according to rate constants.
KeywordMyrcene Ozonolysis Dft Rrkm Theory Cvt/sct Rate Constant
Subject Area材料科学与物理化学
DOI10.1139/V2012-050
Funding Organizationthe National Nature Science Foundation of China (Grant Nos. 20977059;20903062);the National High Technology Research and Development Program 863 Project (2012AA06A301);the Independent Innovation Foundation of Shandong University (IIFSDU, 2010TS064);the Open Project form the State Key Laboratory of Environmental Chemistry and Ecotoxicology, Research Center for Eco-Environmental Sciences, Chinese Academy of Sciences (No. KF2009-10)
Indexed BySCI
Language英语
compositor第二作者单位
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Cited Times:4[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.licp.cn/handle/362003/19353
Collection固体润滑国家重点实验室(LSL)
Affiliation1.Shandong Univ, Environm Res Inst, Jinan 250100, Peoples R China
2.Chinese Acad Sci, Lanzhou Inst Chem Phys, State Key Lab Solid Lubricat, Lanzhou 730000, Peoples R China
Recommended Citation
GB/T 7714
Zhao YY,Bai J,Zhang CX,et al. Theoretical study on the chemical formation mechanism of a beta-myrcene ozonolysis reaction under atmospheric conditions[J]. CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE,2012,90(8):708-715.
APA Zhao YY,Bai J,Zhang CX,Gong C,&Sun XM.(2012).Theoretical study on the chemical formation mechanism of a beta-myrcene ozonolysis reaction under atmospheric conditions.CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE,90(8),708-715.
MLA Zhao YY,et al."Theoretical study on the chemical formation mechanism of a beta-myrcene ozonolysis reaction under atmospheric conditions".CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE 90.8(2012):708-715.
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