DFT Analysis of Ions Conductivity of Proline in Certain Solvents: Calculation of Association Parameters

Abstract

Proline (Pro.) is non-essential amino acid, and it is from the amino acids which the human’s body can synthesize it, from L-glutamate. It is studied in the temp. range from 288.16 to 313.16 K at 5 K by conductivities in H2O, and methanol. The Kohlrausch equations was used to find out pattern of electrolyte, the curve indicate pro. was weakly associated in various temperatures and solvents. The Lee-Wheaton equation was us to calculation the Equivalent conductance at infinite dilution (Λο), The association constant (Ka) and distance parameter (R). The values of (Λο), (Ka), and (R) differ from solvent to another depending on the interactions in solution. The molecular modeling, geometry optimization and characterization of pro. has been performed using semi empirical method, and all theoretical parameters was calculated by using Austin Model 1 (AM1), and used density functional theory (DFT) B3LYP method by using 6-311G bases set.

Keywords

• Proline
• Kohlrausch equations
• Lee-Wheaton equation
• AM1
• DFT

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