Effect of Solvation on Glycine Molecules: A Theoretical Study.

Ab initi o calculations of HF+MP2 and DFT-B3LYP quality have been used in calculating the molecular geometries and properties of neutral and charged molecules of glycine in amino acid as well as zwitterionic forms. A traditional set of molecular descriptors has been enriched by the molecular chemical potential, expressed via the Mulliken electronegativity, and Pearson's chemical hardness. In the global energy minimum, the complete vibrational analysis allowed evaluating the standard Gibbs energy and related thermodynamic quantities.
Competing Interests: The authors declare no competing financial interest.
(© 2023 The Authors. Published by American Chemical Society.)