Abstract
Using the AM1 semiempirical method, we calculate the energy profile of the proton transfer reaction during the formation of a hydrogen bond between molecules of phosphoric acid (H3PO4) and N,N-dimethylformamide (DMFA) in both gas and liquid phases. The energy barriers of the reaction transition are estimated. The changes in the geometric parameters of hydrogen bonds and the intermolecular interaction energy of H3PO4-DMFA and (H3PO4)2-DMFA complexes during the transition from the gas phase into the solution are analyzed.
Similar content being viewed by others
References
G. Zukowska, M. Rogowska, A. Wojda, et al., Solid State Ionics 136–137, 1205 (2000).
D. Raducha, W. Wieczorek, Z. Florjanczyk, and J. R. Stevens, J. Phys. Chem. 100(51), 20126 (1996).
N. H. Jalani, M. Ramani, K. Ohlsson, et al., J. Power Sources 160, 1096 (2006).
H. Pu and D. Wang, Electrochim. Acta 51, 5612 (2006).
C. Ebner, U. Onthong, and M. Probst, J. Mol. Liq. 118, 15 (2005).
Y. Kameda, K. Sugawara, T. Hosaka, et al., Bull. Chem. Soc. Jpn. 73, 1105 (2000).
Y. Aihara, A. Sonai, M. Hattori, and K. Hayamizi, J. Phys. Chem. B 110, 24999 (2006).
R. Caminitri, P. Cucca, and D. Atzei, J. Phys. Chem. 89, 1457 (1985).
C. M. Lagier, M. Zuriaga, G. Monti, and A. C. Olivieri, J. Phys. Chem. Solids 57, 1183 (1996).
A. E. Kuramshina, S. A. Bochkor, and V. V. Kuznetsov, Sovrem. Naukoemk. Tekhnol., No. 4, 8 (2006).
A. Jaworski and A. Degorski, Comput. Chem. 19, 189 (1995).
D. Van der Spoel, A. R. Van Buuren, E. Apol, P. J. Meulenhoff, D. P. Tieleman, A. L. T. M. Sijbers, B. Hess, K. A. Feenstra, E. Lindahl, R. van Drunen, and H. J. C. Berendsen, Gromacs User Manual, Vers. 3.0 (Nijenborh 4, 9747 AG Groningen, 2001) http://www.gromacs.org.
Yu. A. Fadeeva, L. E. Shmukler, and L. P. Safonova, Zh. Obshch. Khim. 74, 197 (2004) [Russ. J. Gen. Chem. 74, 174 (2004)].
E. P. Sokolova and N. A. Smirnova, Intermolecular Interactions. Basic Conceptions (SPb. Univ., St. Petersburg, 2008) [in Russian].
M. J. Frisch, G. W. Trucks, H. B. Schlegelc, and G. E. Scuseria, Gaussian 98, Revision A.7 (Gaussian Inc., Pittsburg, PA, 1998).
T. Stefan and R. Janoschek, J. Mol. Model., No. 6, 282 (2000).
K. Range, M. J. McGrath, X. Lopez, and D. M. York, J. Am. Chem. Soc. 126, 1654 (2004).
N. G. Vassilev and V. S. Dimitriov, J. Mol. Struct. 484, 39 (1999).
I. V. Fedorova, S. P. Krishtal’, M. G. Kiselev, and L. P. Safonova, Russ. J. Phys. Chem. 80, S7 (2006).
M. Souhassou, E. Espinosa, C. Lecompte, and R. H. Blessing, J. Acta Cryst. 51, 661 (1995).
R. H. Tromp, S. H. Spieser, and G. W. Neilson, J. Chem. Phys. 110, 2145 (1999).
G. Schultz and I. Hargittai, J. Phys. Chem. 97, 4966 (1993).
T. R. Krawietz, P. Lin, K. E. Lotterhos, et al., J. Am. Chem. Soc. 120, 8502 (1998).
M. M. Ilczyszyn and H. Ratajczak, J. Mol. Struct. 375, 213 (1996).
M. M. Ilczyszyn, J. Mol. Struct. 611, 119 (2002).
M. V. Bazilevskii and M. V. Vener, Usp. Khim. 72(1), 3 (2003).
M. Szafran, J. Mol. Struct. 381, 39 (1996).
Author information
Authors and Affiliations
Corresponding author
Additional information
Original Russian Text © I.V. Fedorova, M.G. Kiselev, L.P. Safonova, 2011, published in Zhurnal Fizicheskoi Khimii, 2011, Vol. 85, No. 11, pp. 2057–2062.
Rights and permissions
About this article
Cite this article
Fedorova, I.V., Kiselev, M.G. & Safonova, L.P. Simulating the proton transfer reaction in the phosphoric acid-N,N-dimethylformamide system by means of the AM1 semiempirical method. Russ. J. Phys. Chem. 85, 1917–1922 (2011). https://doi.org/10.1134/S0036024411100049
Received:
Published:
Issue Date:
DOI: https://doi.org/10.1134/S0036024411100049