DFT study of Lithium, Sodium and Potassium salts of Amino Acids; Global Reactivity Descriptors, Optimized parameters and Hydration Free Energy
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Published:2023-10-30
Issue:5
Volume:39
Page:1325-1331
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ISSN:2231-5039
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Container-title:Oriental Journal Of Chemistry
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language:en
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Short-container-title:Orient. J. Chem
Author:
Dhande Mahendra Bapurao1ORCID, Chaitanya G Krishna2ORCID, Tayade Dipak Tukaram3, Raut Pavan Vijay4ORCID
Affiliation:
1. 1Department of Chemistry, HPT Arts and RYK Science College, Nashik-422005, India. 2. 2School of Chemical Sciences, SRTM University, Nanded-431 606, India. 3. 3Department of Chemistry, Government Vidarbha Institute of Science and Humanities,444604, Amravati, India. 4. 4Department Of Chemistry, Smt. Radhabai Sarda Arts, Commerce and Science College Anjangaon Surji, Dist. Amravati, Pin 444705 (MH) India.
Abstract
A promising solvent for removing CO2 from flue gases after combustion is aqueous solutions of amino acid salts of alkali metals. Their computational work would be extremely significant in this area. Amino acid salts of alkali metals are being explored in aqueous solutions for post-combustion CO2 capture from flue gases. In this regard, their computational study would be of the utmost importance. The hydration free energies, total dipole moment, HOMO/LUMO band gap energy, C=O vibration of the –COOH group, bond lengths and bond angles for lithium, sodium and potassium cysteinate and prolinate were computed in the current work using the Gaussian 09 program. Study shows that the hydration free energy for potassium saltsisless than that of corresponding lithium and sodium salts. From result it could be stated that the change of alkali metal(Na/ K)in amino acid saltsare changing the physical structural and vibrational characteristics of amino acid salts. This study would be helpful for their evaluation as a CO2 capturing agent.
Publisher
Oriental Scientific Publishing Company
Subject
Drug Discovery,Environmental Chemistry,Biochemistry,General Chemistry
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