引用本文:
王殿勋, 郑世钧, 徐广智. 哌嗪二酮的气相Hel光电子能谱及其量化计算[J]. 物理化学学报,
1993, 9(04): 484-488.
doi:
10.3866/PKU.WHXB19930412
Citation: Wang Dian-Xun, Zheng Shi-Jun, Xu Guang-Zhi. Gas Phase Ultraviolet Photoelctron Spectroscopy and Theoretical Calculations of Piperazine-2,5-Dione Molecule[J]. Acta Physico-Chimica Sinica, 1993, 9(04): 484-488. doi: 10.3866/PKU.WHXB19930412
Citation: Wang Dian-Xun, Zheng Shi-Jun, Xu Guang-Zhi. Gas Phase Ultraviolet Photoelctron Spectroscopy and Theoretical Calculations of Piperazine-2,5-Dione Molecule[J]. Acta Physico-Chimica Sinica, 1993, 9(04): 484-488. doi: 10.3866/PKU.WHXB19930412
哌嗪二酮的气相Hel光电子能谱及其量化计算
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.
English
Gas Phase Ultraviolet Photoelctron Spectroscopy and Theoretical Calculations of Piperazine-2,5-Dione Molecule
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.
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