Computational Study of Association of Dihydroxybenzoic Acids in Solution: Testing the Molecular Self-Association Computational Methodology for Formation of Binary Systems

摘要

Usage of an already validated methodology for self-association in solutions was evaluated regarding other types of association in solution. Gibbs free energies of association for homodimers, heterotetramers and associates with solvent molecules were calculated for three isomeric dihydroxybenzoic acids. Gibbs free energies were calculated in multiple environments and at different conformations using DFT method.