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化学学报
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化学学报 ›› 1993, Vol. 51 ›› Issue (10): 955-959. 上一篇    下一篇

研究论文

噻吩多烯基噻吩酮系列化合物的气相紫外光电子能谱研究

王殿勋;郑世钧;孟令鹏;徐广智;PELL, J. B.   

  1. 中国科学院化学研究所;澳大利亚拉卓布大学化学系
  • 发布日期:1993-10-15

UPS studies of the thienyl polyenic thienyl ketones series compounds

WANG DIANXUN;ZHENG SHIJUN;MENG LINGPENG;XU GUANGZHI;PELL, J. B.   

  • Published:1993-10-15

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420

被引次数

1

本文提供了噻吩多烯基噻吩酮系列化合物的气相HeI光电子能谱(UPS), 并进行了每个研究分子的MNDO量子化学计算。 表明乙烯基基团的数目与其分子的HOMO实验电离能(L~p)呈线性递降关系。MNDO计算结果不但很好地指认了每个研究分子UPS谱的归属, 而且从分子轨道特性上提供了该类化合物分子为三岔共轭体系的理论基础。

关键词: 共轭, 量子化学, 光电子谱法, 噻吩 P, MNDO, 噻吩酮

HeI spectra of some thienyl polyenic thienyl ketones I (m, n = 0, 0; 1, 0; 2, 0; 1, 1) are reported. The assignment of the spectra have also been done using the optimized MNDO MO calculation on each studied mol. The linear reduction of HOMO potential energy (Ip) which is mainly antibonding character of ethylenic group with the increment of ethylenic group no. is the base of homologous linear rule of this series compounds The lack of conjugative bond in whole mol. system could be considered as separation of carbonyl group.

Key words: CONJUGATION, QUANTUM CHEMISTRY, PHOTOELECTRON SPECTROSCOPY, THIOPHENE P, THIENONE

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