Theoretical study on the chemical formation mechanism of a beta-myrcene ozonolysis reaction under atmospheric conditions
文献类型：期刊论文
| 作者 | 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 |
| 刊名 | CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE
 |
| 出版日期 | 2012 |
| 卷号 | 90期号:8页码:708-715 |
| 关键词 | myrcene ozonolysis DFT RRKM theory CVT/SCT rate constant |
| ISSN号 | 0008-4042 |
| 英文摘要 | Density 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. |
| 学科主题 | 材料科学与物理化学 |
| 收录类别 | SCI |
| 资助信息 | the 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) |
| 语种 | 英语 |
| WOS记录号 | WOS:000308690700008 |
| 源URL | [http://210.77.64.217/handle/362003/19353]  |
| 专题 | 兰州化学物理研究所_固体润滑国家重点实验室 |
| 作者单位 | 1.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 |
| 推荐引用方式 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. |
入库方式： OAI收割
来源：兰州化学物理研究所
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