Hydrogen bonding analysis of phosphoric acid–N,N-dimethylformamide mixtures

An analysis of H-bonding in phosphoric acid (H 3 PO 4 )– N , N -dimethylformamide (DMF) mixtures was performed across the full range of mixture compositions using the results from molecular dynamics simulations. The distribution of molecules according to the number of H-bonds they formed with OH groups or О(=Р) atoms of acid molecules and О(=С) atoms of DMF molecules was calculated. The dependence of the average number of H-bonds per acid molecule on the concentration when the acid molecule acted as a proton acceptor was discerned, as were the corresponding dependences when the acid molecule acted as a proton donor towards H 3 PO 4 and/or DMF. The dependence of the average number of H-bonds per DMF molecule (which always acted as a proton acceptor) on the concentration was also determined. Figure Molecular dynamics simulations of the phosphoric acid–N,N-dimethylformamide mixtures