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161362

Electrical Conductance And Theoretical Study Of Glutamic Acid In Different Solvents at 310.16k

Article

Last updated: 01 Jan 2025

Subjects

-

Tags

Physical chemistry

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..

DOI

10.21608/ejchem.2021.67200.3448

Keywords

electrical conductivity, Lee-Wheaton equation, Theoretical Chemistry, Hartree- Fock, DFT

Authors

First Name

Shaymaa H.

Last Name

Abdulrahman

MiddleName

-

Affiliation

Department of Chemistry, College of Sciences, University of Mosul, Mosul, Iraq

Email

shaymaaabdulrahman912@gmail.com

City

Mosul

Orcid

0000-0001-8270-0892

First Name

Fanar M.

Last Name

Al-Healy

MiddleName

-

Affiliation

Department of Chemistry, College of Sciences, University of Mosul, Mosul, Iraq

Email

-

City

-

Orcid

-

Volume

64

Article Issue

8

Related Issue

26586

Issue Date

2021-08-01

Receive Date

2021-03-10

Publish Date

2021-08-01

Page Start

4,359

Page End

4,367

Print ISSN

0449-2285

Online ISSN

2357-0245

Link

https://ejchem.journals.ekb.eg/article_161362.html

Detail API

https://ejchem.journals.ekb.eg/service?article_code=161362

Order

38

Type

Original Article

Type Code

297

Publication Type

Journal

Publication Title

Egyptian Journal of Chemistry

Publication Link

https://ejchem.journals.ekb.eg/

MainTitle

Electrical Conductance And Theoretical Study Of Glutamic Acid In Different Solvents at 310.16k

Details

Type

Article

Created At

22 Jan 2023