VIBRATIONAL SPECTRA AND ELECTRONIC STRUCTURE OF 1-GERMATRANOL, 1,1-QUASI-GERMATRANDIOLE, AND 1,1,1-HYPOGERMATRANTRIOLE (HO)4-nGe(OCH 2CH2)nNR3-n (R = H, Me; n = 1-3)
I. S. Ignat’ev1, M. G. Voronkov2,3, T. A. Kochina2, G. S. Samokhin2, V. V. Belyaeva3, S. Ya. Khai’kin4
1St. Petersburg State University, St. Petersburg, Russia
2Grebenshchikov Institute of Silicate Chemistry, Russian Academy of Sciences, St. Petersburg, Russia
3Favorsky Irkutsk Institute of Chemistry, Siberian Branch, Russian Academy of Sciences, Irkutsk, Russia
4Boreskov Institute of Catalysis, Siberian Branch, Russian Academy of Sciences, St. Petersburg, Russia
Keywords: 1-germatranol, 1,1-quasi-germatrandiole, 1,1,1-hypogermatrantriole, molecular structure, vibrational spectra
Abstract
IR spectra of 1-germatranol, 1,1-quasi-germatrandiole, 1,1,1-hypogermatrantriole with a general formula (HO)4-nGe(OCH2CH2)n NR3-n ( n = 1-3) are obtained. At the B3LYP/ aug-cc-pVDZ density functional level the equilibrium structures and vibrational spectra of these compounds along with their hydrogen-bonded dimers are calculated. Based on the calculations the band assignment is performed in the IR spectra of 1-germatranol, 1,1-quasi-germatrandiole, and 1,1,1-hypogermatrantriole. The existence of dimers is manifested in the IR spectra as the absence of bands in the frequency ranges characteristic of the bending vibrations of Ge-OH groups and the presence of bands in the vibrational range of hydrogen-bonded germatranyl groups.
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