Experimental and theoretical study of the electronic structure of methyl chloroformate and methyl cyanoformate
文献类型：期刊论文
| 作者 | Zeng, Xiao-Qing; Ge, Mao-Fa; Du, Lin; Sun, Zheng; Wang, Dian-Xun |
| 刊名 | JOURNAL OF MOLECULAR STRUCTURE
 |
| 出版日期 | 2006-12-04 |
| 卷号 | 800期号:1-3页码:62-68 |
| 关键词 | Hel Photoclectron Spectroscopy Methyl Chloroformate Methyl Cyanoformate Ionization Energy Ab Initio Calculation |
| ISSN号 | 0022-2860 |
| DOI | 10.1016/j.molstruc.2006.03.080 |
| 英文摘要 | The HeI photoelectron spectra of methyl chloroformate (CH3OC(O)Cl) and methyl cyanoformate (CH3OC(O)CN) in the gas phase have been obtained for the first time. A complete theoretical study involving the calculation of the ionization energies using outer valence Green's functional (OVGF) was performed, based on the calculated and previously reported energetically favorable cis-conformer (the carbonyl group eclipses the methyl group). Calculations of cationic-radical forms were carried out in order to interpret the main characters of the first six highest occupied molecular orbitals (HOMOs). The first vertical ionization potentials are 11.36 eV for CH3OC(O)Cl and 11.65 eV for CH3OC(O)CN, each attributed to {19a'(n(O(C=O)),n(Cl))}(-1) and {18a'(n(O(C=O)))}(-1), respectively. (c) 2006 Elsevier B.V. All rights reserved. |
| 语种 | 英语 |
| WOS记录号 | WOS:000242743600008 |
| 出版者 | ELSEVIER SCIENCE BV |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/60083]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Ge, Mao-Fa |
| 作者单位 | 1.Chinese Acad Sci, Inst Chem, State Key Lab Struct Chem Unstable & Stable Speci, Beijing 100080, Peoples R China 2.Chinese Acad Sci, Grad Sch, Beijing 100039, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zeng, Xiao-Qing,Ge, Mao-Fa,Du, Lin,et al. Experimental and theoretical study of the electronic structure of methyl chloroformate and methyl cyanoformate[J]. JOURNAL OF MOLECULAR STRUCTURE,2006,800(1-3):62-68. |
| APA | Zeng, Xiao-Qing,Ge, Mao-Fa,Du, Lin,Sun, Zheng,&Wang, Dian-Xun.(2006).Experimental and theoretical study of the electronic structure of methyl chloroformate and methyl cyanoformate.JOURNAL OF MOLECULAR STRUCTURE,800(1-3),62-68. |
| MLA | Zeng, Xiao-Qing,et al."Experimental and theoretical study of the electronic structure of methyl chloroformate and methyl cyanoformate".JOURNAL OF MOLECULAR STRUCTURE 800.1-3(2006):62-68. |
入库方式： OAI收割
来源：化学研究所
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