Electronic structures of acyl nitrites and nitrates
文献类型：期刊论文
| 作者 | Zeng, XQ; Yao, L; Wang, WG; Liu, FY; Sun, QA; Ge, MF; Sun, Z; Zhang, JP; Wang, DX |
| 刊名 | SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
 |
| 出版日期 | 2006-07-01 |
| 卷号 | 64期号:4页码:949-955 |
| 关键词 | Acyl Nitrites Nitrates Electronic Structures |
| ISSN号 | 1386-1425 |
| DOI | 10.1016/j.saa.2005.09.003 |
| 英文摘要 | The gas phase electronic structures of CM3C(O)ONO and CM3C(O)ONO, (M = H, Cl, F) are studied by photoelectron spectroscopy (PES) combined with the outer valence Green's function (OVGF) calculations at 6-311 + G(d, p) basis sets. The highest occupied molecular orbital (HOMO) for each compound is the carbonyl oxygen tone pair (no), the ionizations of these orbitals are associated with the vibrational frequency about 1750 and 1820cm(-1) reflected on the first band, respectively, for acyl nitrites and nitrate. Comparing with the calculated energies, it can be concluded that the syn conformers with Cs overall symmetry, a planar C-C(O)-ONO skeleton in nitrites, and a planar C-C(O)-O-N skeleton in nitrates, respectively, are the most stable in the gas phase. (c) 2005 Elsevier B.V. All rights reserved. |
| 语种 | 英语 |
| WOS记录号 | WOS:000238523100019 |
| 出版者 | PERGAMON-ELSEVIER SCIENCE LTD |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/59001]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Ge, MF |
| 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, XQ,Yao, L,Wang, WG,et al. Electronic structures of acyl nitrites and nitrates[J]. SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,2006,64(4):949-955. |
| APA | Zeng, XQ.,Yao, L.,Wang, WG.,Liu, FY.,Sun, QA.,...&Wang, DX.(2006).Electronic structures of acyl nitrites and nitrates.SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,64(4),949-955. |
| MLA | Zeng, XQ,et al."Electronic structures of acyl nitrites and nitrates".SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY 64.4(2006):949-955. |
入库方式： OAI收割
来源：化学研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。