Chem. J. Chinese Universities ›› 1993, Vol. 14 ›› Issue (10): 1423.

• Articles • Previous Articles     Next Articles

Quantum Chemical Studies on Electronic Structure, UV and Circular Dichroism Spectra for Qinghaosu

WANG Zhi-Xiang1, CHEN Rong-Feng2, LIN Su-Feng2, CHANG Jun-Biao2, GUO Rui-Yun2, YOU Tian-Pa3, HUANG Ming-Bao3   

  1. 1. Department of Modern Chemistry, University of Science and Technology of China, Hefei, 230026;
    2. Henan Chemistry Institute, Zhengzhou;
    3. Department of Modern Chemistry, University of Science and Technology of China, Hefei
  • Received:1992-12-21 Revised:1993-02-27 Online:1993-10-24 Published:1993-10-24

Abstract: Aquantum-chemical study of the Qinghaosu molecule has been carried out by performing INDO/S-CIcalculations.The electronic structure of the ground state is described, and the calculated UVand CD (circular dichroism) spectrum data are discussed in comparison with experimental results.

Key words: Qinghaosu, INDO/S-CI, Electronic structure, UV spectrum, Circular dichroism spectrum

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