<abstract xmlns="http://www.w3.org/1999/xhtml"><p> 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.</p></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.

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

Acta Chimica Slovaca

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 License.

In this article, the selected series of commercially available p-type and n-type semiconducting small molecules are systematically studied by density...

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

Publié en ligne: 23 juin 2017

Pages: 6 - 16

DOI: https://doi.org/10.1515/acs-2017-0002

Mots clés
Aromatic structure, chemical structure, electron structure, molecular orbital, reorganization energy

© 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.

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

Publié en ligne: 23 juin 2017

Pages: 6 - 16

DOI: https://doi.org/10.1515/acs-2017-0002

Mots clésAromatic structure, chemical structure, electron structure, molecular orbital, reorganization energy

© 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.

Mots clés
Aromatic structure, chemical structure, electron structure, molecular orbital, reorganization energy