Experimental and Theoretical Studies on Acid Dissociation Constants of 4-Hydroxycoumarin
Publish place: 20th Iranian Conference on the Chemistry of Physics
Publish Year: 1396
نوع سند: مقاله کنفرانسی
زبان: English
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شناسه ملی سند علمی:
ISPTC20_126
تاریخ نمایه سازی: 2 تیر 1397
Abstract:
In this work, we investigated the pKa values of the 4-Hydroxycoumarin using the experimental andcomputational methods. Experimentally, we used pH metric method to measure the pKa values of 4-Hydroxycoumarin.deprotonation constant in NaNO3 aqueous solutions with different ionic strength (0 ≤ I (mol.kg-1) ≤ 2.18) at T=308.2 K.Computationally, we report on the performance of several protocols for predicting the pKa values of aqueous solution.Calculations were carried out at the B3LYP/6-31+G(d) and MP2/6-311++G(2d,2p) levels of theory combined withCPCM model with a mean absolute deviation less than 0.7 pKa units. By comparing the calculated pKa’s for 4-hydroxycoumarin drug from various methods to their experimental values, it was found an optimal combination ofmethods for gas and solution phase energies.
Keywords:
4-Hydrxycoumarin pKa CPCM model Gas-Phase Solution-Phase pH metric
Authors
M Ashtari-Delivand
Department of Chemistry, University of Guilan, Rasht, ۱۹۱۴۱, Iran
B Ghalami-Choobar
Department of Chemistry, University of Guilan, Rasht, ۱۹۱۴۱, Iran
A Ghiami-Shomami
Department of Chemistry, University of Guilan, Rasht, ۱۹۱۴۱, Iran- Young Researchers and Elite Club, Rasht Branch, Islamic Azad University, Rasht, Iran