Computer simulation study of the intermolecular structure of phosphoric acid- N , N -dimethylformamide mixtures
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| 008 | 210128e20150101xx s 000 0 eng | ||
| 024 | 7 | 0 | |a 10.1007/s00894-014-2542-8 |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00894-014-2542-8 | ||
| 245 | 0 | 0 | |a Computer simulation study of the intermolecular structure of phosphoric acid- N , N -dimethylformamide mixtures |h [Elektronische Daten] |c [Irina Fedorova, Michael Kiselev, Lyubov Safonova] |
| 520 | 3 | |a 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. | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a Hydrogen bonds |2 nationallicence | |
| 690 | 7 | |a Phosphoric acid |2 nationallicence | |
| 690 | 7 | |a DMF-rich mixtures |2 nationallicence | |
| 690 | 7 | |a Ab initio computations |2 nationallicence | |
| 690 | 7 | |a Molecular dynamics simulations |2 nationallicence | |
| 700 | 1 | |a Fedorova |D Irina |u G. A. Krestov Institute of Solution Chemistry of Russian Academy of Sciences, 1 Akademicheskaya Street, 153045, Ivanovo, Russia |4 aut | |
| 700 | 1 | |a Kiselev |D Michael |u G. A. Krestov Institute of Solution Chemistry of Russian Academy of Sciences, 1 Akademicheskaya Street, 153045, Ivanovo, Russia |4 aut | |
| 700 | 1 | |a Safonova |D Lyubov |u G. A. Krestov Institute of Solution Chemistry of Russian Academy of Sciences, 1 Akademicheskaya Street, 153045, Ivanovo, Russia |4 aut | |
| 773 | 0 | |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/1(2015-01-01), 1-6 |x 1610-2940 |q 21:1<1 |1 2015 |2 21 |o 894 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00894-014-2542-8 |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00894-014-2542-8 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Fedorova |D Irina |u G. A. Krestov Institute of Solution Chemistry of Russian Academy of Sciences, 1 Akademicheskaya Street, 153045, Ivanovo, Russia |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Kiselev |D Michael |u G. A. Krestov Institute of Solution Chemistry of Russian Academy of Sciences, 1 Akademicheskaya Street, 153045, Ivanovo, Russia |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Safonova |D Lyubov |u G. A. Krestov Institute of Solution Chemistry of Russian Academy of Sciences, 1 Akademicheskaya Street, 153045, Ivanovo, Russia |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/1(2015-01-01), 1-6 |x 1610-2940 |q 21:1<1 |1 2015 |2 21 |o 894 | ||