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Acta Chimica Slovaca

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Molecular orbital analysis of selected organic p-type and n-type conducting small molecules

Denisa Cagardová
  • Corresponding author
  • Department of Chemical Physics, Slovak University of Technology in Bratislava, Radlinského 9, SK-812 37 Bratislava, Slovakia
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/ Vladimír Lukeš
  • Department of Chemical Physics, Slovak University of Technology in Bratislava, Radlinského 9, SK-812 37 Bratislava, Slovakia
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Published Online: 2017-06-23 | DOI: https://doi.org/10.1515/acs-2017-0002


In this article, the selected series of commercially available p-type and n-type semiconducting small molecules are systematically studied by density functional theory using the B3LYP hybrid functional and 6-311G(2d,p) basis set. The optimal geometries of each molecule in the electronic neutral and corresponding charged states are calculated. The evaluated energies of frontier molecular orbitals and electronic band gaps are mutually compared together with adiabatic electronic intramolecular reorganization energies. The chemical accuracy of the evaluated theoretical quantities is estimated from the comparison with available experimental data.

Keywords: Aromatic structure; chemical structure; electron structure; molecular orbital; reorganization energy


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About the article

Published Online: 2017-06-23

Published in Print: 2017-04-25

Citation Information: Acta Chimica Slovaca, Volume 10, Issue 1, Pages 6–16, ISSN (Online) 1337-978X, DOI: https://doi.org/10.1515/acs-2017-0002.

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© Faculty of Chemical and Food Technology, Slovak University of Technology in Bratislava . This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 License. BY-NC-ND 4.0

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