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Journal of Structural Chemistry

2017 year, number 5

FEATURES OF STRONG O-H...O AND N-H...O HYDROGEN BOND MANIFESTATION IN VIBRATIONAL SPECTRA

Yu. A. Galkina1,2, N. A. Kryuchkova1, M. A. Vershinin1, B. A. Kolesov1,2
1Nikolaev Institute of Inorganic Chemistry, Siberian Branch, Russian Academy of Sciences, Novosibirsk, Russia
2Novosibirsk National Research State University, Novosibirsk, Russia
Keywords: спектры КР, сильные водородные связи, квантово-химический расчет, изотопозамещение, Raman spectra, strong hydrogen bonds, quantum chemical calculation, isotopic substitution

Abstract

The work deals with the establishment of the dependence of the vibrational frequencies of strong O-HO and N-HO hydrogen bonds for the diagnosing the bonds themselves. To this end, the Raman spectra of a large number of different normal and deutero-substituted crystals characterized by the presence of strong O-HO and N-HO bonds are measured and the quantum chemical calculation is performed for one of these compounds. The dependence of the O-H stretching frequency on the OO distance is constructed differing from that previously known for short OO contacts. The mechanisms of significant broadening of the O-H vibration band in strong O-HO hydrogen bonds are considered. Different dependences of the N-H vibrational frequencies in N-HO bonds are reported and the causes of this diversity are discussed.