Aqueous L-alanine molecular interaction from Gibb’s free energy: CPCM and SMD in DFT and ultrasonic studies

Abstract

Abstract L-Alanine (ALA) in water spontaneously forms stable zwitterions. It is observed in a present work that the stimulation to revert can be done by ultrasonic waves. It’s molecular interaction in aqueous system can be found from the Gibb’s free energy. It has been examined experimentally by estimating the Gibb’s free energy using the ultrasonic method for the verification of theoretical result. The theoretical work performed within the computational DFT framework for the different solvation models. This paper deals with two different solvation models, the CPCM and the SMD, which are implemented in a Density Functional Theory preferred with non-hybrid functional and analyzed interaction perspective. The weak interactions by NCI also analyzed for difference. Further, BP86 reported difference in both model. The SMD model is also tested by using B3LYP and PBEh-3 to compare ΔG.