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Theoretical study of electronic absorptions in aminopyridines – TCNE CT complexes by quantum chemical methods, including solvent

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Abstract

The geometric and electronic structure of donor-acceptor complexes of TCNE with aniline, o-, m- and p- aminopyridines and pyridine has been studied in gas phase and in solution using CC2, TDDFT and CIS methods. Concerning interaction energy between particular donor and TCNE acceptor it is fairly described by both CC2 (MP2) and DFT-D approaches. Transition energies in gas phase calculated by CC2 approach are in good agreement with available experimental data for aniline. TDDFT calculations with LC-BLYP functional (with standard value of range separation factor μ = 0.47) gives transition energies too high although not as high as CIS. The red solvent shifts, calculated by PCM model with CIS method are qualitative correct, but error in the range of 0.1-0.2 eV should be expected.

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Acknowledgments

This work was supported by Scientific Grant Agency of the Ministry of Education, Science, Research and Sport of the Slovak Republic and the Slovak Academy of Sciences (VEGA) grant no. 1/0524/11.

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Authors and Affiliations

  1. Department of Nuclear Physics and Biophysics, Faculty of Mathematics, Physics and Informatics, Comenius University, SK- 842 48, Bratislava 4, Slovak Republic

    Pavel Mach

  2. Department of Chemistry, Faculty of Natural Sciences, Constantine the Philosopher University, Tr. A. Hlinku 1, SK-949-74, Nitra, Slovak Republic

    György Juhász

  3. Department of Chemistry, Faculty of Natural Sciences, Matej Bel University, Tajovskeho 40, SK-974-00, Banska Bystrica, Slovak Republic

    Ondrej Kyseľ

Authors
  1. Pavel Mach
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  2. György Juhász
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Correspondence to Pavel Mach.

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To Professor Jan Urban from Comenius University in Bratislava on the occasion of his 60th birthday appreciating his contribution to theoretical modeling of chemical, physical and biological phenomena and long term friendship and common collaboration.

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Mach, P., Juhász, G. & Kyseľ, O. Theoretical study of electronic absorptions in aminopyridines – TCNE CT complexes by quantum chemical methods, including solvent. J Mol Model 19, 4639–4650 (2013). https://doi.org/10.1007/s00894-012-1437-9

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  • DOI: https://doi.org/10.1007/s00894-012-1437-9

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