شماره ركورد كنفرانس :
4719
عنوان مقاله :
The Measurements of Acid Dissociation Constant and ThermodynamicProperties of Betanin in aqueous solution at different Temperatures
پديدآورندگان :
Zabihi Fatemeh fatemeh_zabihi77@yahoo.com Department of Physic, Faculty of Science, Ayatollah Amoli Branch, Islamic Azad University, Amol, Iran; Tel: 09380113671; E-mail: , Kiani Farhoush farhoush_kiani@yahoo.com Department of Chemistry, Faculty of Science, Ayatollah Amoli Branch, Islamic Azad University, Amol, Iran; E-mail: , Yaghobi Mojtaba Department of Physic, Faculty of Science, Ayatollah Amoli Branch, Islamic Azad University, Amol, Iran; Tel: 09380113671 , Shahidi Seyed Ahmad sashahidy@yahoo.com Department of Food Science and Technology, College of Agriculture and Food Science, Ayatollah Amoli Branch, Islamic Azad University, Amol, Iran; E-mail:
كليدواژه :
Optimized Structure , Betanin , Thermodynamic Properties , ab initio , DFT Method
عنوان كنفرانس :
بيست و يكمين كنفرانس ملي شيمي فيزيك انجمن شيمي ايران
چكيده فارسي :
In this research work, the values of the acid dissociation constant (pKa1, pKa2, pKa3, and pKa4), the optimized structure, and the thermodynamic properties of betanin were calculated in aqueous solution at various temperatures by ab initio and DFT methods. Density function theory (DFT) has been used based on B3LYP/6-31+G(d) theory to explain the obtained acid dissociation constants of betanin and also interactions between solvent and solvated cation, anion, and neutral species of betanin. Thomasi s method was used to analyze the formation of intermolecular hydrogen bonding between the water molecule and various species of betanin. In addition, thermodynamic parameters of ΔH, ΔG, and ΔS were obtained for dissociation reactions of betanin. Results indicates that in deprotonation process of GLY-ASP, pKa1, pKa2 and pKa3 increases by temperature increasing and also, pKa4 decrease by temperature growth.
