Gaseous nitryl azide n4o2: a joint theoretical and experimental study
文献类型：期刊论文
| 作者 | Zeng, Xiaoqing; Ge, Maofa; Sun, Zheng; Bian, Jiang; Wang, Dianxun |
| 刊名 | Journal of molecular structure
 |
| 出版日期 | 2007-09-17 |
| 卷号 | 840期号:1-3页码:59-65 |
| 关键词 | Nitryl azide Hei photoelectron spectroscopy (pes) Ionization energy Irc |
| ISSN号 | 0022-2860 |
| DOI | 10.1016/j.molstruc.2006.11.034 |
| 通讯作者 | Ge, maofa(gemaofa@iccas.ac.cn) |
| 英文摘要 | Gaseous nitryl azide n4o2 is generated by the heterogeneous reaction of gaseous clno2 with freshly prepared agn3 at -50 degrees c. the geometric and electronic structure of the molecule in the gas phase has been characterized by in situ photoelectron spectroscopy (pes) and quantum chemical calculations. the experimental first vertical ionization energy of n4o2 is 11.39 ev, corresponding to the ionization of an electron on the highest occupied molecular orbital (homo) {4a ''(pi(nb(n4-n5-n6)))}(-1). an apparent vibrational spacing of 1600 +/- 60 cm(-1) (v(as)o1n2o3) on the second band at 12.52 ev (pi(nb(o1-n2-o3))) further confirms the preference of energetically stable chain structure in the gas phase. to complement the experimental results, the potential-energy surface of this structurally novel transient molecule is discussed. both calculations and spectroscopic results suggest that the molecule adopts a trans-planar chain structure, and a five-membered ring decomposition pathway is more favorable. (c) 2006 elsevier b.v. all rights reserved. |
| WOS关键词 | NITROSYL AZIDE ; PHOTOELECTRON-SPECTROSCOPY ; ISOMERS ; DENSITY ; CHEMISTRY ; SPECTRUM ; OXIDES ; N-5(+) ; OXYGEN ; N2O2 |
| WOS研究方向 | Chemistry |
| WOS类目 | Chemistry, Physical |
| 语种 | 英语 |
| WOS记录号 | WOS:000250069200009 |
| 出版者 | ELSEVIER SCIENCE BV |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2382292 |
| 专题 | 中国科学院大学 |
| 通讯作者 | Ge, Maofa |
| 作者单位 | 1.Chinese Acad Sci, Inst Chem, Beijing Natl Lab Mol Sci, State Key Lab Struct Chem Unstable & Stable S, Beijing 100080, Peoples R China 2.Chinese Acad Sci, Grad Sch, Beijing 100039, Peoples R China 3.Peking Univ, Coll Chem & Mol Engn, Beijing 100871, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zeng, Xiaoqing,Ge, Maofa,Sun, Zheng,et al. Gaseous nitryl azide n4o2: a joint theoretical and experimental study[J]. Journal of molecular structure,2007,840(1-3):59-65. |
| APA | Zeng, Xiaoqing,Ge, Maofa,Sun, Zheng,Bian, Jiang,&Wang, Dianxun.(2007).Gaseous nitryl azide n4o2: a joint theoretical and experimental study.Journal of molecular structure,840(1-3),59-65. |
| MLA | Zeng, Xiaoqing,et al."Gaseous nitryl azide n4o2: a joint theoretical and experimental study".Journal of molecular structure 840.1-3(2007):59-65. |
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来源：中国科学院大学
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