Research on Chemical Intermediates

, Volume 26, Issue 7, pp 739–745

Molecular orbital and DFT studies of the alimemazine radical cation

  • Ke-Sheng Song
  • Lei Liu
  • Chen -Rui Hou
  • Xiao -Song Li
  • Qing -Xiang Guo
Article

DOI: 10.1163/156856700X00651

Cite this article as:
Song, KS., Liu, L., Hou, C.R. et al. Res. Chem. Intermed. (2000) 26: 739. doi:10.1163/156856700X00651
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Abstract

Semiempirical molecular orbital methods including CNDO, MNDO, AM1 and PM3, and density function theory method B3LYP/3-21G(d) were employed in the study of the alimemazine radical cation. It was found that PM3 was much better than CNDO, MNDO and AM1 in the structural optimization. The bond lengths and bond angles by PM3 were close to the experimental data, and comparable with the results by the density function theory method.

Copyright information

© Springer 2000

Authors and Affiliations

  • Ke-Sheng Song
    • 1
    • 2
  • Lei Liu
    • 1
    • 2
  • Chen -Rui Hou
    • 1
    • 2
  • Xiao -Song Li
    • 1
    • 2
  • Qing -Xiang Guo
    • 1
    • 2
  1. 1.Department of ChemistryUniversity of Science and Technology of ChinaHefeiP. R. China
  2. 2.National Laboratory of Applied Organic ChemistryLanzhou UniversityLanzhouP. R. China