物理化学学报 >> 1994, Vol. 10 >> Issue (02): 179-182.doi: 10.3866/PKU.WHXB19940219

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噻吩多烯基丙二酸二甲酯类化合物的气相研究

王殿勋, 郑世钧, 孟令鹏, 蔡新华, 戴萃辰, 徐广智, J. B. Peel   

  1. 中国科学院化学研究所，北京 100080| Department of Chemistry, La Trobe University, Bundoora Vic, Australia 3083
  • 收稿日期:1992-07-23 修回日期:1993-02-15 发布日期:1994-02-15
  • 通讯作者: 王殿勋

HeI Ultraciolet Photoelectron Spectroscopic Studies of Thienyl Polyethylenic Dimethyl Malonates Comopunds

Wang Dian-Xun, Zheng Shi-Jun, Meng Ling-Peng, Cai Xin-Hua, Dai Cui-Chen, Xu Guang-Zhi, J. B. Peel   

  1. Institute of Chemistry, Academia Sincia, Beijing 100080| Department of Chemistry, La Trobe University, Bundoora Vic, Australia 3083
  • Received:1992-07-23 Revised:1993-02-15 Published:1994-02-15
  • Contact: Wang Dian-Xun

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关键词: HeI紫外光电子能谱(UPS), 噻吩多烯基丙二酸二甲酯, MNDO分子轨道计算

Abstract:

HeI ultraviolet photoelectron spectra of some thienyl polyethylenic dimethyl malonates compoundsf(1), (2), (3)(to see Fig.1) have been given in this paper. The assignment of the spectra are also done using the optimized MNDO molecular orbital calculation for each studied molecules. It is shown that the linear reduction of HOMO ionization energy (I_p) which is mainly antiboding in character of ethylenic group with the increment of ethylenic group number is fortunately the basis of the homologous lineax rule of this series of compounds. And it is also pointed out that weight of two —COOCH_3 groups in the HOMO orbital is very small, that is to say, they can not be differentiated as the terminal or substituent.

Key words: Gas phase UPS, Thienyl polyethylenic dimethyl malonates compounds, MNDO molecular orbital calculations