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Optical charge transfer transitions in supramolecular fullerene and porphyrin compounds

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Abstract

By the DFT method with the planar wave basis set and in the PAW approximation the geometric and electronic structures of four supramolecular compounds of porphyrin and fullerene molecules in the crystalline state are performed: H2TPP·C60·3 toluene, H2TpivPP·C60, H2T3,5-dimethylPP·C70·4 toluene, and NiT4-methylPP·2C70·2 toluene. The geometry is optimized using the PBE functional and the Grimme DFT-D2 dispersion interaction correction. The electronic structure and absorbance spectra are calculated using the HSE functional. It is shown that the H2TPP·C60·3 toluene structure having a sufficiently wide absorbance wavelength range, which results in a photoinduced electron transition from the higher occupied states formed by porphyrin molecules to the lower unoccupied states formed by fullerene molecules, is most promising for the design of photogalvanic elements.

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Authors and Affiliations

  1. Siberian State Technological University, Krasnoyarsk, Russia

    P. O. Krasnov

  2. Siberian Federal University, Krasnoyarsk, Russia

    P. O. Krasnov, A. A. Kuzubov, A. S. Kholtobina, E. A. Kovaleva & M. V. Kuzubova

Authors
  1. P. O. Krasnov
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  2. A. A. Kuzubov
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  3. A. S. Kholtobina
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  4. E. A. Kovaleva
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  5. M. V. Kuzubova
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Correspondence to P. O. Krasnov.

Additional information

Translated from Zhurnal Strukturnoi Khimii, Vol. 57, No. 4, pp. 681-687, May-June, 2016.

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Krasnov, P.O., Kuzubov, A.A., Kholtobina, A.S. et al. Optical charge transfer transitions in supramolecular fullerene and porphyrin compounds. J Struct Chem 57, 642–648 (2016). https://doi.org/10.1134/S0022476616040028

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  • DOI: https://doi.org/10.1134/S0022476616040028

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