Study on the electronic structure of pyrazoline derivatives with different substituents

来源：田文晶教授个人网站发布日期：2009-03-04

作者: Yang GB, Wu Y, Tian WJ, Zhou X, Ren AM
来源出版物: CURRENT APPLIED PHYSICS 卷: 5 期: 4 页: 327-330 出版年: MAY 2005

作者: Yang GB, Wu Y, Tian WJ, Zhou X, Ren AM

来源出版物: CURRENT APPLIED PHYSICS 卷: 5 期: 4 页: 327-330 出版年: MAY 2005

会议信息: 4th International Conference on Electroluminescence of Molecular Materials and Related Phenomena Cheju Isl, SOUTH KOREA, AUG 27-30, 2003
摘要: The electronic structures of a series of pyrazoline derivatives are investigated by means of quantum chemical calculation methods B3LYP/6-31G and ZINDO-SOS, the semi-experiential method AM1 and PM3 as well as the UV-Vis absorption spectroscopy and cyclic voltammograms (CVs) experiment. The results suggest that the theoretical findings are consistent with the experimental observations, indicating that different constituents could considerably alter the electronic structure, i.e., HOMO level, LUMO level and energy gap.

会议信息: 4th International Conference on Electroluminescence of Molecular Materials and Related Phenomena
Cheju Isl, SOUTH KOREA, AUG 27-30, 2003

摘要: The electronic structures of a series of pyrazoline derivatives are investigated by means of quantum chemical calculation methods B3LYP/6-31G and ZINDO-SOS, the semi-experiential method AM1 and PM3 as well as the UV-Vis absorption spectroscopy and cyclic voltammograms (CVs) experiment. The results suggest that the theoretical findings are consistent with the experimental observations, indicating that different constituents could considerably alter the electronic structure, i.e., HOMO level, LUMO level and energy gap.

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