Quantum-mechanical analysis of the structure of phosphoric acid complexes with methyl methacrylate and methyl trimethylacetate

The structures of such model fragments of poly(methyl methacrylate) as methyl methacrylate and methyl trimethylacetate, and of its complexes with phosphoric acid, are optimized by means of density functional theory using the B3LYP hybrid functional in combination with the 6-31++G** basis set. The effect of dimethylformamide on methyl trimethylacetate complexes with phosphoric acid is considered, and the possibility of proton transfer is studied.