FORMATION MECHANISMS OF MOLECULAR COMPLEXES IN ACETIC ACID AND ITS AQUEOUS SOLUTIONS. VIBRATION SPECTRA AND NON-EMPIRICAL CALCULATIONS

Annotatsiya

This paper used calculations and experiments to study pure acetic acid and its aqueous solutions. Studies demonstrate that acetic acid is the product of many vibration maxima added together. DFT and the B3LYP/6-311++G(d,p) basis set were used to analyze interactions and their spectrum manifestations in acetic acid and acetonitrile/water complexes. The study covered molecular structural parameters, thermodynamic parameters, Mulliken atomic charges, and the molecular electrostatic potential (MEP) surface. To ascertain different topological parameters and assess noncovalent interactions, analyses of atoms in molecules (AIM), reduced density gradient (RDG), and noncovalent interactions (NCI) were also carried out. Electron Localization Functions (ELF) and Localized Orbital Locator (LOL) analyses were used to study factors that were dependent on charge.