GAS PHASE ULTRAVIOLET PHOTOELECTRON SPECTROSCOPY AND THEORETICAL CALCULATIONS OF PIPERAZINE-2,5-DIONE MOLECULE
文献类型：期刊论文
| 作者 | Wang Dianxun; Zheng Shijun; Xu Guangzhi |
| 刊名 | ACTA PHYSICO-CHIMICA SINICA
 |
| 出版日期 | 1993 |
| 卷号 | 9期号:4页码:484-488 |
| 关键词 | Gas Phase Ultraviolet Photoelectron Spectroscopy Theoretical Calculations Piperazine-2 5-dione |
| ISSN号 | 1000-6818 |
| DOI | 10.3866/PKU.WHXB19930412 |
| 英文摘要 | A complete gas phase ultraviolet photoelectron spectrum (UPS) and HAM/3,MNDO, EHMO, MINDO/3, INDO as well as CNDO/2 molecular orbital calculations of piperazine-2,5-dione molecule are present in this paper. The tetra-multiple splitting peaks of the first band of piperazine-2,5-dione UPS spectrum have been assigned as the through-bond interactive splittings which come from the oxygen and oxygen lone pairs, nitrogen and nitrogen lone pairs, respectively. And it has also shown that HAM/3 and MNDO calculations are better methods to predict the correct order of experimental ionization energies (I-pv), orbital symmetry and the splitting spacing of through-bond and through-space interactions in-this molecule. MNDO optimum geometry of the molecule results in molecular plane conjugation and the reduction of throughbond splitting spacing. |
| 语种 | 英语 |
| WOS记录号 | WOS:000207577600012 |
| 出版者 | PEKING UNIV PRESS |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/54991]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Wang Dianxun |
| 作者单位 | Acad Sinica, Inst Chem, Natl Lab Struct Chem Stable & Unstable Species Be, Beijing 100080, Peoples R China |
| 推荐引用方式 GB/T 7714 | Wang Dianxun,Zheng Shijun,Xu Guangzhi. GAS PHASE ULTRAVIOLET PHOTOELECTRON SPECTROSCOPY AND THEORETICAL CALCULATIONS OF PIPERAZINE-2,5-DIONE MOLECULE[J]. ACTA PHYSICO-CHIMICA SINICA,1993,9(4):484-488. |
| APA | Wang Dianxun,Zheng Shijun,&Xu Guangzhi.(1993).GAS PHASE ULTRAVIOLET PHOTOELECTRON SPECTROSCOPY AND THEORETICAL CALCULATIONS OF PIPERAZINE-2,5-DIONE MOLECULE.ACTA PHYSICO-CHIMICA SINICA,9(4),484-488. |
| MLA | Wang Dianxun,et al."GAS PHASE ULTRAVIOLET PHOTOELECTRON SPECTROSCOPY AND THEORETICAL CALCULATIONS OF PIPERAZINE-2,5-DIONE MOLECULE".ACTA PHYSICO-CHIMICA SINICA 9.4(1993):484-488. |
入库方式： OAI收割
来源：化学研究所
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