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Hydroxyquinolines_Thermochemistry.pdf (756.92 kB)
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A Thermochemical Computational Study on Hydroxyquinolines and their Azulene Analogues

preprint
submitted on 20.12.2018 and posted on 21.12.2018 by Moyassar Meshhal, Safinaz El-Demerdash, Ahmed El-Nahas
Ab initio CBS-QB3 method has been used to determine gas-phase enthalpies of formation for 34 compounds including a number of hydroxyquinoline isomers, the corresponding azulene analogues and their parent systems. The mean absolute deviation of 4.43 kJ/mol reveals good agreement between our results and the available experimental data. Relative thermodynamic stabilities of hydroxyquinoline isomers and related analogues were discussed and several isomerization reactions enthalpies were derived. The same level of theory has also been utilized to calculate adiabatic ionization energies and electron affinities for the molecules with known experimental values and the agreement between theory and experiment was found to be within 8 kJ/mol.

History

Email Address of Submitting Author

moyassar.m@gmail.com

Institution

Menoufia University

Country

Egypt

ORCID For Submitting Author

0000-0003-4746-3793

Declaration of Conflict of Interest

No conflict of interest

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