Abstract
Ab initio calculations weere used to obtain the characteristics of the most stable configurations of the (H3PO4)2, DMFA-H3PO4, and DMFA-(H3PO4)2 complexes in a vacuum. The changes in the geometric parameters in this series of complexes were analyzed and the energies of intermolecular interactions were estimated. The DMFA-(H3PO4)2 complex was found to be most stable. It was established that the hydrogen bond between the DMFA and H3PO4 molecules is formed with the participation of both lone pairs of the oxygen atom of the DMFA molecule.
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References
R. Bell, The Proton in Chemistry (Chapman and Hall, London, 1973; Mir, Moscow, 1977).
V. V. Burdin, I. S. Kislina, V. D. Maiorov, et al., Izv. Akad. Nauk, Ser. Khim., No. 12, 2484 (1998).
V. D. Maiorov, S. G. Sysoeva, O. N. Temkin, and I. S. Kislina, Izv. Akad. Nauk, Ser. Khim., No. 9, 1577 (1993).
A. P. Kirilova, V. D. Maiorov, A. M. Serebryanskaya, et al., Izv. Akad. Nauk SSSR, Ser. Khim., 2435 (1986).
E. G. Tarakanova, O. Yu. Tsoi, G. V. Yukhnevich, et al., Kinet. Katal. 45(3), 385 (2004) [Kinet. Catal. 45 (3), 359 (2004)].
G. V. Yukhnevich, E. G. Tarakanova, O. Yu. Tsoi, et al., Zh. Strukt. Khim. 46(1), 18 (2005).
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, 20126 (1996).
C. M. Lagier, M. Zuriaga, G. Monti, and A. C. Olivieri, J. Phys. Chem Solids 57(9), 1183 (1996).
M. M. Ilczyszyn and H. Ratajczak, J. Mol. Struct. 375, 213 (1996).
M. M. Ilczyszyn, J. Mol. Struct. 611, 119 (2002).
Yu. A. Fadeeva, L. I. Demina, Yu. G. Gorbunova, et al., Zh. Koord. Khim. 29, 551 (2003) [Russ. J. Coord. Chem. 29, 515 (2003)].
J. A. Fadeeva, L. E. Shmukler, L. P. Safonova, and A. N. Kinchin, J. Mol. Liq. 121 (2005).
Yu. A. Fadeeva, L. E. Shmukler, and L. P. Safonova, Zh. Obshch. Khim. 74, 197 (2004) [Russ. J. Gen. Chem. 74, 174 (2004)].
M. J. Frisch, G. W. Trucks, H. B. Schlegel, et al., Gaussian 98, Revision A.7 (Gaussian, Inc., Pittsburg, PA, 1998).
M. J. Frisch, G. W. Trucks, H. B. Schlegel, et al., Gaussian 03, Revision B.03 (Gaussian, Inc., Pittsburg, PA, 2003).
G. Schultz and I. Hargittai, J. Phys. Chem. 97, 4966 (1993).
M. Kitano, Bull. Chem. Soc. Jpn. 47(3), 631 (1973).
H. L. Gutowski and S. H. Holm, J. Chem. Phys. 25, 1228 (1956).
L. V. Vilkov, P. A. Akishin, and V. M. Persikova, Zh. Strukt. Khim. 3(1), 5 (1962).
V. A. Durov, Zh. Fiz. Khim. 55(11), 306 (1981).
M. Rabinowitz and Pines A. Hindered, J. Am. Chem. Soc. 91, 1585 (1969).
N. G. Vassilev and V. S. Dimitriov, J. Mol. Struct. 484, 39 (1999).
W. L. Jorgensen and C. J. Swenson, J. Am. Chem. Soc. 107(3), 569–578 (1985).
V. S. Dimitrov and J. A. Ladd, J. Mol. Struct. 159, 107 (1997).
D. Steele and A. Quatermain, Spectrochim. Acta, Part A 43, 781 (1987).
K. Range, M. J. McGrath, X. Lopez, and D. M. York, J. Am. Chem. Soc. 126, 1654 (2004).
T. Stefan and R. Janoschek, J. Mol. Model., No. 6, 282 (2000).
M. Souhassou, E. Espinosa, C. Lecompte, and R. H. Blessing, Acta Crystallogr., Sect B: Struct. Sci. 51, 661 (1995).
R. H. Tromp, S. H. Spieser, and G. W. Neilson, J. Chem. Phys. 110(4), 2145 (1999).
U. Gutman and E. Wychera, Inorg. Nucl. Chem. Lett. 2(9), 257 (1966).
M. C. Day and J. Selbin, Theoretical Inorganic Chemistry (Reinhold, New York, 1969; Khimiya, Moscow, 1971).
R. E. Asfin, G. S. Denisov, and K. G. Tokhadze, J. Mol. Struct. 608, 161 (2002).
L. Gonzalez, O. Mo, and M. Yanez, J. Chem. Phys. 109, 2685 (1998).
L. S. Kraikin, O. E. Grikina, L. V. Vilkov, et al., J. Mol. Struct. 658, 153 (2003).
D. L. Wertz and G. A. Cook, J. Solution Chem. 14(1), 41 (1985).
M. Hojo, H. Hasegawa, and Z. Chen, Bull. Chem. Soc. Jpn. 69, 2215 (1996).
P. Gill, V. Bertolasi, V. Ferretti, and G. Gill, J. Am. Chem. Soc. 116, 909 (1994).
T. R. Krawietz, P. Lin, K. E. Lotterhos, et al., J. Am. Chem. Soc. 120, 8502 (1998).
F. Weinhold and C. R. Landis, Chemistry Education: Research and Practice in Europe 2(2), 91 (2001).
A. E. Reed, L. A. Curtiss, and F. Weinhold, Chem. Rev. 88, 899 (1988).
F. Weinhold, J. Mol. Struct. 398–399, 181 (1997).
T. Visentin, E. Kochanski, and A. Dedieu, J. Mol. Struct. 431, 255 (1998).
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Fedorova, I.V., Krishtal, S.P., Kiselev, M.G. et al. Structure of orthophosphoric Acid-N,N-dimethylformamide complexes. Russ. J. Phys. Chem. 80 (Suppl 1), S7–S13 (2006). https://doi.org/10.1134/S0036024406130024
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DOI: https://doi.org/10.1134/S0036024406130024