A Theoretical Study of the Structures and Electronic Spectra for N-Ethylphenotiazine and Its Radical Cations

Chem. J. Chinese Universities ›› 1996, Vol. 17 ›› Issue (6): 925.

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A Theoretical Study of the Structures and Electronic Spectra for N-Ethylphenotiazine and Its Radical Cations

FENG Ji-Kang¹, GAO Xiao-Shun¹, JIA Qing¹, LIU You-Cheng², SUN Chia-Chung³

1. Department of Chemistry, Jilin University, Changchun 130023;
2. Department of Modern Chemistry, University of Science & Technology of China;
3. Institute of Theoretical Chemistry, Jilin University

Received:1995-06-21 Online:1996-06-24 Published:1996-06-24

Abstract

Abstract: The geometries of N-ethylphenotiazine and its radical cation have been optimized by using INDOseries methods,The configuration of neutral molecule is one of folded butterfly and that of the radical cation is planar.On the basis of optimized geometries,the charge densities,spin density,bond orders and electronic spectra of above molecule and cation have been calculated.The spectra have been assigned theoretically and the red shift of spectral band from molecule to cation has been discussed.All calculated results are in good agreement with experimental ones.

Key words: N-ethylphenotiazine, Electronic structure, Electronic spectrata

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FENG Ji-Kang, GAO Xiao-Shun, JIA Qing, LIU You-Cheng, SUN Chia-Chung. A Theoretical Study of the Structures and Electronic Spectra for N-Ethylphenotiazine and Its Radical Cations[J]. Chem. J. Chinese Universities, 1996, 17(6): 925.

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A Theoretical Study of the Structures and Electronic Spectra for N-Ethylphenotiazine and Its Radical Cations

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