Electrical Conductance And Theoretical Study Of Glutamic Acid In Different Solvents at 310.16k | ||||
| Egyptian Journal of Chemistry | ||||
| Article 38, Volume 64, Issue 8, August 2021, Page 4359-4367 PDF (1.15 MB) | ||||
| Document Type: Original Article | ||||
| DOI: 10.21608/ejchem.2021.67200.3448 | ||||
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| Authors | ||||
Shaymaa H. Abdulrahman   ; Fanar M. Al-Healy
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| Department of Chemistry, College of Sciences, University of Mosul, Mosul, Iraq | ||||
| Abstract | ||||
| The electrical conductivities of glutamic acid in the water, methanol, and ethanol are measured at 310.16 K and the conductivity parameters: Association constant (KA), equivalent conductance at infinite dilution (Λo) and the distance parameter (R). (Λo, KA, and R ) are calculated. Values of Λo are found to be in the order: water > methanol > ethanol , but the order is reversed for the amount of KA and R. This indicates the increase of ion-solvent interaction and formation of solvent separated ion-pair in the above order. The main interest is to find an accurate yet efficient solvation model for semiempirical quantum-mechanical and Density Function Theory (DFT) methods applicable to amino acids (glutamic acid) in the context of computer-aided conductivity studying. It was reparametrization of the Conductor like Screening Model (COSMO) and Conductor-like Polarizable Continuum Model (CPCM) CPCM solvent model for Parameterization method three (PM3), Hartree- Fock (HF) & DFT calculation in Gaussian interface, version 16.0 which used to calculate many descriptors of the glutamic molecule and study the relationship between these descriptors and the association constant (KA). Molecular volume (MV), Connolly parameters, and the entropy were showed the same result corresponding with the experimental parameters.. | ||||
| Keywords | ||||
| Electrical Conductivity; Lee-Wheaton equation; Theoretical Chemistry; Hartree- Fock; DFT | ||||
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