| Theoretical Research on the Multi-channel Reaction Mechanism of CHF Radical with HNCO by Density Functional Theory | |
| Department | OSSO国家重点实验室 |
Han Yan-Xia1; Kong C(孔超)2 ; Hou Li-Jie1; Wu Bo-Wan1; Chen Dong-Ping1; Gao Li-Guo3
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| 2015 | |
| Source Publication | Chinese Journal of Structural Chemistry
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| ISSN | 0254-5861 |
| Volume | 34Issue:8Pages:1151-1160 |
| Abstract | The reaction mechanism of CHF radical with HNCO was investigated by the B3LYP method of density functional theory (DFT), while the geometries and harmonic vibration frequencies of reactants, intermediates, transition states and products were calculated at the B3LYP/6-311++G** level. In the temperature range of 100 similar to 2600 K, the statistical thermodynamics and Eyring transition state theory with Winger correction were used to study the thermodynamic and kinetic characters of the channel with low energy barrier. In addition, the analysis on the combining interaction between CHF radical and HNCO was performed by atom-in-molecules theory (AIM) and natural bond orbitals (NBO) analysis. The calculation results indicated that the reaction of CHF radical with HNCO had ten channels, and the channel of NH direct extraction (CHF + HNCO -> IM6 -> TS7 -> IM7 -> CHFNH + CO) in singlet state was the main channel with low potential energy and high equilibrium constant and reaction rate constant. CHFNH and CO were the main products. |
| Keyword | Chf Radical Isocyanic Acid Mechanism Equilibrium Constant Rate Constant |
| Subject Area | 物理化学与绿色催化 |
| Funding Organization | the Natural Science Foundation of Gansu Province (No.1208RJZM289) |
| Indexed By | SCI |
| If | 0.538 |
| Language | 英语 |
| compositor | 第二作者单位 |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.licp.cn/handle/362003/18599 |
| Collection | 羰基合成与选择氧化国家重点实验室（OSSO） |
| Corresponding Author | Han Yan-Xia |
| Affiliation | 1.Longdong Univ, Sch Chem & Chem Engn, Qingyang 745000, Peoples R China 2.Chinese Acad Sci, Lanzhou Inst Chem Phys, State Key Lab Oxo Synth & Select Oxidat, Lanzhou 730000, Peoples R China 3.Yulin Univ, Sch Chem & Chem Engn, Yulin 719000, Peoples R China |
| Recommended Citation GB/T 7714 | Han Yan-Xia,Kong C,Hou Li-Jie,et al. Theoretical Research on the Multi-channel Reaction Mechanism of CHF Radical with HNCO by Density Functional Theory[J]. Chinese Journal of Structural Chemistry,2015,34(8):1151-1160. |
| APA | Han Yan-Xia,Kong C,Hou Li-Jie,Wu Bo-Wan,Chen Dong-Ping,&Gao Li-Guo.(2015).Theoretical Research on the Multi-channel Reaction Mechanism of CHF Radical with HNCO by Density Functional Theory.Chinese Journal of Structural Chemistry,34(8),1151-1160. |
| MLA | Han Yan-Xia,et al."Theoretical Research on the Multi-channel Reaction Mechanism of CHF Radical with HNCO by Density Functional Theory".Chinese Journal of Structural Chemistry 34.8(2015):1151-1160. |
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| TheoreticalResea_省略_（581KB） | 期刊论文 | 作者接受稿 | 开放获取 | CC BY-NC-SA | View Application Full Text | |
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