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Russian Physics Journal

, Volume 55, Issue 4, pp 378–382 | Cite as

Electronic absorption spectrum of monoaminosubstituted tetraphenylporphyrin with diethylenetriaminepenetaacetic acid for the substitute

  • R. R. Valiev
  • V. N. Cherepanov
  • R. T. Kuznetsova
  • E. G. Ermolina
Article

The equilibrium geometry of the ground electronic state of amine derivative of the tetraphenylporphyrin molecule comprising diethylenetriaminepentaacetic acid for the substitute is obtained by the functional density method using the B3LYP functional in the 6-31G (d, p) basis. The electronic absorption spectrum of the molecule in ethanol solution is measured in the wavelength range 400–650 nm and interpreted by the PCM/TDDFT method (with B3LYP and CAMB3LYP functionals) in the 6-31G (d, p) basis.

Keywords

tetraphenylporphyrun charge transfer transitions density functional theory 

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Copyright information

© Springer Science+Business Media, Inc. 2012

Authors and Affiliations

  • R. R. Valiev
    • 1
  • V. N. Cherepanov
    • 1
  • R. T. Kuznetsova
    • 1
  • E. G. Ermolina
    • 1
  1. 1.National Research Tomsk State UniversityTomskRussia

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