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Hydroxyquinolines_Thermochemistry.pdf (756.92 kB)

A Thermochemical Computational Study on Hydroxyquinolines and their Azulene Analogues

submitted on 20.12.2018, 19:22 and posted on 21.12.2018, 15:42 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.


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Menoufia University



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