物理化学学报 >> 1993, Vol. 9 >> Issue (04): 484-488.doi: 10.3866/PKU.WHXB19930412

研究论文 上一篇    下一篇

哌嗪二酮的气相Hel光电子能谱及其量化计算

王殿勋; 郑世钧; 徐广智   

  1. 中国科学院化学研究所，北京分子动态与稳态国家开放实验室，北京 100080
  • 收稿日期:1992-02-13 修回日期:1992-06-04 发布日期:1993-08-15
  • 通讯作者: 王殿勋

Gas Phase Ultraviolet Photoelctron Spectroscopy and Theoretical Calculations of Piperazine-2,5-Dione Molecule

Wang Dian-Xun; Zheng Shi-Jun; Xu Guang-Zhi   

  1. Institute of Chemistry, Academin Sinica, National Laboratory for Structural Chemistry of Stable and Unstable Species in Beijing, Beijing 100080
  • Received:1992-02-13 Revised:1992-06-04 Published:1993-08-15
  • Contact: Wang Dian-Xun

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摘要： 给出了哌嗪二酮的气相HeI紫外光电子能谱(UPS), 并进行了化合物分子的HAM/3, MNDO, MINDO/3, INDO, CNDO/2和EHMO等量子化学计算研究. UPS谱低电离能(<11.00 eV)区的四重峰被指认为分子体系中氧-氧, 氮-氮原子孤对轨道间的通过键相互作用导致的分裂峰. 表明HAM/3和MNDO计算法是预指该化合物实验电离能正确次序、轨道对称性类型以及通过键相互作用导致分裂大小的较好方法.

关键词: 气相Hel紫外光电子谱(UPS), 哌嗪二酮, 量子化学计算

Abstract: 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 pipera-zine-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 aplittings 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_(P_v)), orbital symmetry and the splitting spacing of through-bond and through-space interaction in-this molecule. MNDO optimum geometry of the molecule results in molecular plane conjugation and the reduction of throughbond splitting spacing.

Key words: Gas phase ultraviolet photoelectron spectroscopy, Piperazine-2、5-dione, Theoretical calculation