Geometric and electronic structures of benzoyl nitrite and benzoyl nitrate
文献类型：期刊论文
| 作者 | Du, Lin; Zeng, Xiao-Qing; Ge, Mao-Fa; Sun, Zheng; Wang, Dian-Xun |
| 刊名 | JOURNAL OF MOLECULAR STRUCTURE
 |
| 出版日期 | 2008-04-30 |
| 卷号 | 878期号:1-3页码:26-31 |
| 关键词 | Hei Photoelectron Spectroscopy Ionization Energy Benzoyl Nitrite Benzoyl Nitrate |
| ISSN号 | 0022-2860 |
| DOI | 10.1016/j.molstruc.2007.07.037 |
| 英文摘要 | The electronic structures of benzoyl nitrite (C6H5C(O)ONO) and benzoyl nitrate (C6H5C(O)ONO) have been studied by Hel photoelectron spectroscopy (PES) and quantum chemical calculations. The photoelectron spectra are assigned with the help of the outer valence Green's function (OVGF) calculations. The first vertical ionization energies Of C6H5C(O)ONO and C6H5C(O)ONO2 are determined to be 9.20 and 9.54 eV, respectively. According to the results of theoretical calculations, it can be concluded that a planar C-C(O)-O-N-O skeleton in C6H5C(O)ONO and a planar C-C(O)-O-N skeleton in C6H5C(O)ONO2 are the stable structures in the gas phase. (C) 2007 Elsevier B.V. All rights reserved. |
| 语种 | 英语 |
| WOS记录号 | WOS:000255801300004 |
| 出版者 | ELSEVIER SCIENCE BV |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/65391]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Ge, Mao-Fa |
| 作者单位 | Chinese Acad Sci, BNLMS, State Key Lab Struct Chem Unstable & Stable Speci, Inst Chem, Beijing 100080, Peoples R China |
| 推荐引用方式 GB/T 7714 | Du, Lin,Zeng, Xiao-Qing,Ge, Mao-Fa,et al. Geometric and electronic structures of benzoyl nitrite and benzoyl nitrate[J]. JOURNAL OF MOLECULAR STRUCTURE,2008,878(1-3):26-31. |
| APA | Du, Lin,Zeng, Xiao-Qing,Ge, Mao-Fa,Sun, Zheng,&Wang, Dian-Xun.(2008).Geometric and electronic structures of benzoyl nitrite and benzoyl nitrate.JOURNAL OF MOLECULAR STRUCTURE,878(1-3),26-31. |
| MLA | Du, Lin,et al."Geometric and electronic structures of benzoyl nitrite and benzoyl nitrate".JOURNAL OF MOLECULAR STRUCTURE 878.1-3(2008):26-31. |
入库方式： OAI收割
来源：化学研究所
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