title: Hydrogen bonding analysis of phosphoric acid-N,N-dimethylformamide mixtures.
abstract: An analysis of H-bonding in phosphoric acid (H3PO4)-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 H3PO4 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.
authors: G. A. Krestov Institute of Solution Chemistry of Russian Academy of Sciences, 1 Akademicheskaya Street, Ivanovo, 153045, Russia, fiv_ira@mail.ru.
authors: Irina V
authors: IV
authors: Fedorova
authors: Liubov P
authors: LP
authors: Safonova
authors: Michael G
authors: MG
authors: Kiselev