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Comparison Study of the Stab ility and Properties of Vibrational Spectra For Some Flavonols Compounds by Quantum Mechanical Calculations | ||
| Journals kufa for chamical | ||
| Article 1, Volume 0, Issue 9, 2015, Pages 47-59 | ||
| Author | ||
| Hasanain Gomhor Jasim | ||
| Abstract | ||
| Flavonoles compounds which have chemical structures[ C18H14O5(F1), C17H15NO3(F2), C17H14O4(F3), C17H13ClO3(F4),and C18H16O3(F5)] were selected in this work. A complete and detailed study of the flavonoles compounds is performed by popular quantum mechanical methods. It includes vibrational spectra, and electronic spectra of organic molecules. Semi-empirical methods (ZINDO/1, PM3 and ZINDO/S) were carried out to evaluate heat of formation ∆H˚f, binding energy ∆Eb, dipole moment for all compounds. Also vibration frequencies and electronic transitions of flavonoles compounds were calculated | ||
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