Quantum-chemical simulation of the solvation of protons in nonaqueous solutions
Calculations of the spatial and electronic structures of complexes of H+ with pyridine, dimethylaniline, diphenylamine, dimethyl sulfoxide, and propylene carbonate molecules have been carried out. The ion-molecule bonding energies have been determined, and an analysis of the wave functions of the complexes has been carried out. The calculations were carried out by the SCF-MO-LCAO method in the all-valence-electron MINDO/3 approximation. The model has been confirmed by independent conductometric measurements.
KeywordsPropylene Wave Function Pyridine Dimethyl Sulfoxide
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- 1.G. A. Krestov, Thermodynamics of Ionic Processes in Solutions [in Russian], Khimiya, Leningrad (1973).Google Scholar
- 2.V. M. Pinchuk, Yu. A. Kruglyak, and M. D. Dolgushin, “Spatial and electronic structure of complexes of Li+, Na+, Be2+, and Mg2+ ions with HF, H2O, and NH3 molecules,” Teor. Éksp. Khim., 12, No. 2, 155–162 (1976).Google Scholar
- 3.G. A. Segal (editor), Semiempirical Methods in Electronic Structure Calculations, Plenum Press, New York (1977).Google Scholar
- 4.R. R. Hooke and T. A. Jeeves, “Calculations of the minimum function of many-dimension variables,” J. Assoc. Comput. Mach., 8, No. 3, 212–220 (1961).Google Scholar
- 5.V. M. Pinchuk, A. M. Pinchuk, and V. V. Shvedov, “Quantum-mechanical investigation of the adsorption of H2 and N2 molecules on the surface of metallic lithium in a strong electric field,” Zh. Fiz. Khim., 55, No. 8, 2130–2132 (1981).Google Scholar
- 6.V. M. Pinchuk and V. A. Korobskii, “Quantum theory of porphyrins. Investigation of the tautomeric forms of porphyrins,” Zh. Fiz. Khim., 55, No. 7, 1764–1766 (1981).Google Scholar
- 7.K. O. Christe and D. Naumann, “Vibrational spectra of trifluoroacetates,” Spectrochim. Acta A, 29, No. 12, 2017–2024 (1973).Google Scholar
- 8.C. V. Berney, “Spectroscopy of CF3COZ compounds. 2. Vibrational spectrum of trifluoroacetyl fluoride,” Spectrochim. Acta A, 27, No. 5, 663–672 (1971).Google Scholar
- 9.V. M. Pinchuk and A. N. Sulimenko, “Investigation of the spatial and electronic structure of complexes of Li4+, Na+, Be2+, and Mg2+, ions with H2 molecules,” Zh. Fiz. Khim., 56, No. 5, 1189–1193 (1982).Google Scholar
- 10.P. Schuster, W. Jakubetz, and W. Marius, “Molecular models for the solvation of small ions and polar molecules,” Top. Curr. Chem., 60, 1–107 (1975).Google Scholar
- 11.P. Schuster, “Theory of hydrogen bonding in water and ion hydration,” in: Water As Liquid and Solid: Proceedings of the International Symposium, Chemie, Marburg (1973), pp. 141–167.Google Scholar