Energy of Intramolecular Interactions and Structure of Metallophosphate Polycomplexes with Water Molecules and Nitrogen-Containing Compounds

Abstract

The interaction energies of fragments of aluminoborophosphate chains with water molecules and nitrogen-containing compounds are calculated using a density functional theory (DFT). The conformational changes of monomer units of aluminophosphate and molecular complexes during the formation of hydrogen bonds are analyzed. The complexation of aluminoborophosphate with various nitrogen-containing compounds, which leads to the displacement of water from the chain surface, is considered, and the thermal effects of complex formation are calculated. The moisture absorption of mixtures of oligomeric aluminoborophosphate with amines was measured upon various ratios of components.