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Research Paper | Chemistry | Volume 15 Issue 6, June 2026 | Pages: 992 - 995 | India
Study on Molecular Electrostatic Potential, HOMO-LUMO and Chemical Reactivity of Lithium, Sodium and Potassium Salt of Sarcosine by DFT Method
Abstract: Alkali metals salt of amino acids, due to their large numbers of advantages, are think about as an attractive replacement for alkanolamine solvents for post-combustion CO2 (main greenhouse gas) removal from combustion products. For designing gas-liquid contactors, process modelling, and working of the equipment for a particular absorbent, its various properties are needed. In the study, using Gaussian 09 software the HOMO/LUMO band gap energy, Molecular Electrostatic Potential, Optimized parameters like total dipole moment, C=O vibration of COOH group, bond lengths, bond angles and Global Reactivity Descriptors of Lithium, Sodium and Potassium Salt of Sarcosine. Study shows that the energy bandgap for potassium salts is less than that of corresponding sodium salts. From result it could be expressed that the change of alkali metal (Li/Na / K) in amino acid salts are changing the physical structural and chemical activity of amino acid salts. This study would be helpful for their applications as a promising solvent for the removal of CO2 from flue gases from the combustion.
Keywords: Amino acid salts, Sarcosine salts, Carbon dioxide removal, Molecular Properties, Alkali metals
How to Cite?: Mahendra B. Dhande, "Study on Molecular Electrostatic Potential, HOMO-LUMO and Chemical Reactivity of Lithium, Sodium and Potassium Salt of Sarcosine by DFT Method", Volume 15 Issue 6, June 2026, International Journal of Science and Research (IJSR), Pages: 992-995, https://www.ijsr.net/getabstract.php?paperid=SR26617220134, DOI: https://dx.doi.org/10.21275/SR26617220134