Molecular orbital analysis of selected organic p-type and n-type conducting small molecules
Department of Chemical Physics, Slovak University of Technology in Bratislava, Radlinského 9, SK-812 37 Bratislava, Slovakia
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Abstract: 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
Full paper in Portable Document Format: acs_0264.pdf
Acta Chimica Slovaca, Vol. 10, No. 1, 2017, pp. 6—16, DOI: 10.1515/acs-2017-0002