Research on Chemical Intermediates

, Volume 26, Issue 4, pp 375–384

A theoretical study on the structure and properties of phenothiazine derivatives and their radical cations

  • Xiao-Song Li
  • Lei Liu
  • Ting-Wei Mu
  • Qing-Xiang Guo
  • You-Cheng Liu
Article

Abstract

Semiempirical CNDO, AM1, PM3 and ab initio HF/STO-3G, HF/3-21G(d), and HF/6-31(d) methods were employed in the geometry optimization of the phenothiazine and the corresponding radical cation. The results obtained from the PM3 performances were as good as those from the ab initio calculations in the structure optimization of both phenothiazine and phenothiazine radical cation. The PM3 method was used to optimize the structures of a series of N-substituted phenothiazine derivatives and their radical cations. The PM3-optimized results were then analyzed with the ab initio calculation at the 6-311G(d,p) level, which yielded the total energy, frontier molecular orbitals, dipole moments, and charge and spin density distributions of the phenothiazine derivatives and their radical cations.

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Copyright information

© VSP 2000

Authors and Affiliations

  • Xiao-Song Li
    • 1
  • Lei Liu
    • 1
  • Ting-Wei Mu
    • 1
  • Qing-Xiang Guo
    • 1
  • You-Cheng Liu
    • 1
  1. 1.Department of Chemistry and CAS Laboratory of Bond-Selective ChemistryUniversity of Science and Technology of ChinaHefeiP.R. China

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