caa a22 4500 605510636 CHVBK 20210128100647.0 cr unu---uuuuu 210128e20150101xx s 000 0 eng 10.1007/s00894-014-2542-8 doi (NATIONALLICENCE)springer-10.1007/s00894-014-2542-8 Computer simulation study of the intermolecular structure of phosphoric acid- N , N -dimethylformamide mixtures [Elektronische Daten] [Irina Fedorova, Michael Kiselev, Lyubov Safonova] The structures and energies of the complexes (H3PO4)2, H3PO4-DMF, and (H3PO4)2-DMF were analyzed at the B3LYP level of approximation. It was found that H-bonds form between H3PO4 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 (H3PO4)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 H3PO4-DMF mixtures with mole fractions of acid of <0.1 were performed. The calculations indicated that the largest fraction of the acid protons are involved in hydrogen bonding with oxygen atoms of the DMF molecules. An increased probability of acid-acid hydrogen-bond formation at phosphoric acid mole fractions >0.06 was also noted. Graphical Abstract A cubic simulation box with periodic boundary conditions, including both H3PO4 and DMF is presented. Springer-Verlag Berlin Heidelberg, 2015 Hydrogen bonds nationallicence Phosphoric acid nationallicence DMF-rich mixtures nationallicence Ab initio computations nationallicence Molecular dynamics simulations nationallicence Fedorova Irina G. A. Krestov Institute of Solution Chemistry of Russian Academy of Sciences, 1 Akademicheskaya Street, 153045, Ivanovo, Russia aut Kiselev Michael G. A. Krestov Institute of Solution Chemistry of Russian Academy of Sciences, 1 Akademicheskaya Street, 153045, Ivanovo, Russia aut Safonova Lyubov G. A. Krestov Institute of Solution Chemistry of Russian Academy of Sciences, 1 Akademicheskaya Street, 153045, Ivanovo, Russia aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/1(2015-01-01), 1-6 1610-2940 21:1<1 2015 21 894 https://doi.org/10.1007/s00894-014-2542-8 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00894-014-2542-8 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Fedorova Irina G. A. Krestov Institute of Solution Chemistry of Russian Academy of Sciences, 1 Akademicheskaya Street, 153045, Ivanovo, Russia aut NATIONALLICENCE 700 1- Kiselev Michael G. A. Krestov Institute of Solution Chemistry of Russian Academy of Sciences, 1 Akademicheskaya Street, 153045, Ivanovo, Russia aut NATIONALLICENCE 700 1- Safonova Lyubov G. A. Krestov Institute of Solution Chemistry of Russian Academy of Sciences, 1 Akademicheskaya Street, 153045, Ivanovo, Russia aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/1(2015-01-01), 1-6 1610-2940 21:1<1 2015 21 894