Quantum-chemical simulation of the solvation of protons in nonaqueous solutions
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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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