l-Alanine has Physiological significance, and their molecular interaction is subjected to the Gibbs energy barrier. The present study has reported the Gibb's energy barrier of l-Alanine (l-Ala) from 20.095 to 20.055 KJ/mol by performing the ultrasonic experiment at 4 MHz for 0.0075 M to 0.01 M l-Ala in water solvation. This barrier is also analyzed by DFT for the six distinct types of basis sets. The smallest barrier of a normal to zwitterion conversion has been identified for the SVP and def2-SVPas -22.08 KJ/molby DFT. Their absolute values reported near to the experimental estimated values by regression (as 20.2 KJ/mol). Few thermodynamic potentials are also analyzed. The study is further rendering to predict the bandgap, quantum descriptors, and their changes in account of chemical reactivity, stability for the different basis sets. Ultrasonic stimulation is seen responsible for reverting the form. Detail about necessary fundamental aspects have been discussed successfully.
Keywords: DFT; Gibbs energy barrier; Ultrasonic testing; Zwitterion; l-Alanine.
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