Computer simulation study of the intermolecular structure of phosphoric acid–N,N-dimethylformamide mixtures

The structures and energies of the complexes (H 3 PO 4 ) 2 , H 3 PO 4 –DMF, and (H 3 PO 4 ) 2 –DMF were analyzed at the B3LYP level of approximation. It was found that H-bonds form between H 3 PO 4 and DMF molecules, but the strength of the H-bond depends strongly on its molecular environment. Effects of the solvent were taken into account via the CPCM approach. According to the B3LYP–СPCM calculations, the O···O distance in (H 3 PO 4 ) 2 –DMF is shorter and its H-bonds are stronger than in the other complexes studied. In order to study the effects of concentration on the intermolecular structure, molecular dynamics simulations of H 3 PO 4 –DMF mixtures with mole fractions of acid of 0.06 was also noted. Graphical Abstract A cubic simulation box with periodic boundary conditions, including both H 3 PO 4 and DMF is presented.