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

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.


tetraphenylporphyrun charge transfer transitions density functional theory 


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  1. 1.
    R. Evans and P. Douglas, Appl. Mater. Interfac., 1, No. 5, 1023 (2009).CrossRefGoogle Scholar
  2. 2.
    R. Evans, P. Douglas, and Ch. Winscom, Coord. Chem. Rev., 250, 2093 (2006).CrossRefGoogle Scholar
  3. 3.
    J. S. Lindsey and D. F. Bocian, Acc. Chem. Res., 44, No. 8, 638 (2011).CrossRefGoogle Scholar
  4. 4.
    M. Casida, Recent Advances in Density Functional Methods, Part I, World Scientific, Singapore (1999).Google Scholar
  5. 5.
    M. J. G. Peach, P. Benfield, T. Helgaker, and D. J. Tozer, J. Chem. Phys., 128, No. 4, 044118 (2008).ADSCrossRefGoogle Scholar
  6. 6.
    A. D. Becke, J. Chem. Phys., 98, No. 7, 5648 (1993).ADSCrossRefGoogle Scholar
  7. 7.
    T. Yanai, D. P. Tew, and N. C. Handy, Chem. Phys. Lett., 393, No. 1, 51 (2004).ADSCrossRefGoogle Scholar
  8. 8.
    N. Semenishin, N. Rusakova, A. Mazepa, and Yu. Korovin, Macroheterocycles, 2, No. 1, 57 (2009).Google Scholar
  9. 9.
    E. G. Ermolina, R. T. Kuznetsova, R. M. Gadirov, et al., High Energy Chem., 44, No. 5, 419 (2010).CrossRefGoogle Scholar
  10. 10.
    Y. Tawada, T. Tsuneda, S. Yanagisawa, et al., J. Chem. Phys., 120, No. 8, 8425 (2004).ADSCrossRefGoogle Scholar
  11. 11.
    M. W. Schmidt, K. K. Baldridge, J. A. Boatz, et al., J. Comput. Chem., 14, 1347–1363 (1993).CrossRefGoogle Scholar
  12. 12.
    S. J. Silvers and A. Tulinsky, J. Am. Chem. Soc., 89, 3331 (1967).CrossRefGoogle Scholar
  13. 13.
    S. P. McGlynn, T. Azumi, and M. Kinoshita, Molecular Spectroscopy of the Triplet State [Russian translation], Mir, Moscow (1978).Google Scholar
  14. 14.
    D. Sundholm, Phys. Chem. Chem. Phys., 2, 2275 (2000).CrossRefGoogle Scholar

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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