Electronic structure and photoionization mass spectroscopy of methoxycarbonylsulfenyl isocyanate, CH3OC(O)SNCO
文献类型：期刊论文
| 作者 | Ma, Chun-Ping1,2; Ge, Mao-Fa1 |
| 刊名 | JOURNAL OF MOLECULAR STRUCTURE
 |
| 出版日期 | 2008-12-15 |
| 卷号 | 892期号:1-3页码:68-73 |
| 关键词 | He i Photoelectron Spectroscopy Photoionization Mass Spectroscopy Ovgf |
| ISSN号 | 0022-2860 |
| DOI | 10.1016/j.molstruc.2008.04.061 |
| 英文摘要 | Methoxycarbonylsulfenyl isocyanate, CH3OC(O)SNCO was generated and investigated by He I photoelectron spectroscopy and photoionization mass spectroscopy. Full optimizations of the geometries for the neutral molecule and the cationic-radical form were calculated using ab initio and DFT methods. Vibrational analysis was applied to determine that the neutral and cationic-radical forms were stationary points. Combined with theoretical calculations and electronic structures of similar compounds, the PE spectrum was assigned. The first vertical ionization potential of CH3OC(O)SNCO is 9.56 eV, which can be assigned to the removal of an electron from the highest occupied molecular orbital (HOMO) (7a ''), which is characterized by the sulfur lone pair ionization, with a great contribution from the out-of-plane orbital of isocyanate group pi(NCO). The conformation of the cationic-radical form changed after one electron removed from the HOMO of the neutral. In the PIMS, there are six peaks, with the dominant features being the CH3OCO and CH3 peaks. (C) 2008 Elsevier B.V. All rights reserved. |
| 语种 | 英语 |
| WOS记录号 | WOS:000261711400012 |
| 出版者 | ELSEVIER SCIENCE BV |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/63925]  |
| 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, BNLMS, Beijing 100190, Peoples R China 2.Chinese Acad Sci, Grad Univ, Beijing 100390, Peoples R China |
| 推荐引用方式 GB/T 7714 | Ma, Chun-Ping,Ge, Mao-Fa. Electronic structure and photoionization mass spectroscopy of methoxycarbonylsulfenyl isocyanate, CH3OC(O)SNCO[J]. JOURNAL OF MOLECULAR STRUCTURE,2008,892(1-3):68-73. |
| APA | Ma, Chun-Ping,&Ge, Mao-Fa.(2008).Electronic structure and photoionization mass spectroscopy of methoxycarbonylsulfenyl isocyanate, CH3OC(O)SNCO.JOURNAL OF MOLECULAR STRUCTURE,892(1-3),68-73. |
| MLA | Ma, Chun-Ping,et al."Electronic structure and photoionization mass spectroscopy of methoxycarbonylsulfenyl isocyanate, CH3OC(O)SNCO".JOURNAL OF MOLECULAR STRUCTURE 892.1-3(2008):68-73. |
入库方式： OAI收割
来源：化学研究所
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