pKa Calculation of Coumarin Derivatives in Aqueous Solution: A Theoretical Approach
Publish place: 4th International Conference on Recent innovations in chemistry and chemical engineering
Publish Year: 1396
نوع سند: مقاله کنفرانسی
زبان: English
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شناسه ملی سند علمی:
CHCONF04_346
تاریخ نمایه سازی: 8 آذر 1396
Abstract:
In this work, calculation of pKa values has been performed on the 3-hydroxycoumarin, 4-hydroxycoumarin, 6-hydroxycoumarin and 7-hydroxycoumarin drugs in aqueous solution. Gas-phaseenergies were calculated at the B3LYP/6-31+G(d) level of theory. Free energies of solvation werecalculated by applying the conductor-like polarizable continuum model (CPCM) solvation model at thePBE1PBE/6-31G(d) level of theory. The CPCM calculations were employed with the UAHF, UAKS, Bondiand Pauling atomic radii. By comparing the calculated pKa’s for 3-hydroxycoumarin, 4-hydroxycoumarin,6-hydroxycoumarin and 7-hydroxycoumarin drugs from various methods to their experimental values, itwas found an optimal combination of methods for gas and solution phase energies.
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Authors
Mona Ashtari-Delivand
Department of Chemistry, Faculty of science, University of Guilan, Rasht, Iran
Bahram Ghalami-Coobar
Department of Chemistry, Faculty of science, University of Guilan, Rasht, Iran
Ali Ghiami-Shomami
Department of Chemistry, Faculty of science, University of Guilan, Rasht, Iran