2015
Volume 15, Number 2, pp. 73-77
Solvent effects on acidic dissociation constants of cytidine 5'-monophosphate using ab initio methods
Farhoush Kiani1 and Ahmad Halimi2
1Department of Chemistry, Faculty of Science, Ayatollah Amoli Branch, Islamic Azad University, Amol, Iran
2Department of Chemistry, Faculty of Science, Sari Branch, Payame Noor University, Sari, Iran
Acidic dissociation constants, pKa, are essential for understanding many fundamental reactions in chemistry. In this study the pKa of cytidine-5'-monophosphate in water, ethanol and methanol have been determined at 25 °C using ab initio and density functional theory (DFT) methods. Basis sets at the B3LYP/6-31+G(d) level of theory were used for calculations. The results indicate that the dielectric constant often plays an important rôle in solvent–solute interactions.
Keywords: acid dissociation constant, dielectric constant, DFT method, solvent effects