Home – Home – Jornals – Journal of Structural Chemistry 2009 number 4

By means of IR absorption spectra, low temperature ¹Н and ¹⁵N NMR spectra, and quantum chemical calculations we study the structure of complexes with hydrogen bond of molecular and ionic character formed by nitrogen-containing compounds able to be both proton donors and acceptors simultaneously and the interaction specificity in them. Spectroscopic, steric, and thermodynamic characteristics of diphenyltriazene, 3,5-dimethylpyrazole, and diphenylformamidine homoassociates and heterocomplexes of these compounds with carboxylic acids and various proton donating molecules are obtained. Quantum chemical calculations of the structure of complexes and vibrational frequencies in IR spectra are made in the harmonic approximation and with regard to anharmonicity corrections. Calculations taking into account anharmonicity of vibrations are shown to produce the results closest to the experimental data.