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

Authors : Fanar M ALHEALY, Shaymaa H ABDULRAHMAN

Pages : 1-7

Doi:10.55549/epstem.1052155

View : 20 | Download : 6

Publication Date : 2021-12-31

Article Type : Research Paper

Abstract :Proline insert ignore into journalissuearticles values(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 insert ignore into journalissuearticles values(Λο);, The association constant insert ignore into journalissuearticles values(Ka); and distance parameter insert ignore into journalissuearticles values(R);. The values of insert ignore into journalissuearticles values(Λο);, insert ignore into journalissuearticles values(Ka);, and insert ignore into journalissuearticles values(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 insert ignore into journalissuearticles values(AM1);, and used density functional theory insert ignore into journalissuearticles values(DFT); B3LYP method by using 6-311G bases set.
Keywords : Proline, Kohlrausch equations, Lee Wheaton equation, AM1, DFT