Relating vibrational energy with Kekulé‐ and Clar‐structure‐based parameters

For all possible catacondensed Kekuléan molecules having four, five, and six hexagons, the molecular vibrational energies were calculated within the harmonic approximation at the HF, B3LYP, and M06‐2X levels of theory in combination with the 6‐311G(d,p) basis set. The obtained vibrational energies w...

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Bibliographic Details
Published in:International journal of quantum chemistry 2022-04, Vol.122 (7), p.n/a
Main Authors: Radenković, Slavko, Redžepović, Izudin, Đorđević, Slađana, Furtula, Boris, Tratnik, Niko, Žigert Pleteršek, Petra
Format: Article
Language:English
Subjects:
Chemistry
Hexagons
Linear functions
Mathematical analysis
Parameters
Physical chemistry
Polynomials
Quantum physics
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Summary:For all possible catacondensed Kekuléan molecules having four, five, and six hexagons, the molecular vibrational energies were calculated within the harmonic approximation at the HF, B3LYP, and M06‐2X levels of theory in combination with the 6‐311G(d,p) basis set. The obtained vibrational energies were found to be a linear function of the Kekulé structure count K within the sets of isomeric molecules. By employing the recently introduced generalized Zhang–Zhang polynomial, it was shown that the molecular vibrational energies can be related to the Clar‐structure‐based parameters. The obtained approximate formulas can accurately reproduce the vibrational energies with an average absolute error less than 1 kJ/mol. In addition, these formulas can provide further details on the structural dependence of molecular vibrational energies. Molecular vibrational energies calculated within the harmonic approximation at the HF and DFT levels of theory were found to be a linear function of the Kekulé structure count within the sets of isomeric benzenoid hydrocarbons. The obtained approximate formulas can accurately reproduce the vibrational energies with an average absolute error less than 1 kJ/mol.
ISSN:0020-7608
1097-461X
DOI:10.1002/qua.26867