CRYSTAL AND MOLECULAR STRUCTURE OF 1,1-QUASIGERMATRANEDIOL–1,1-DIHYDROXY-2,8-DIOXA-5-AZAGERMOCANE
M. G. Voronkov1, A. A. Korlyukov2, D. R. Khamitova2, M. I. Buzin2, G. S. Samokhin1, T. A. Kochina1
1I. V. Grebenshchikov Institute of Silicate Chemistry, Russian Academy of Sciences, Saint-Petersburg
t-kochina@mail.ru
2A. N. Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences, Moscow
Keywords: quasigermatranediol, molecular and crystal structure, X‑ray diffraction study, phase transition
Abstract
By X‑ray diffraction the crystal and molecular structure of quasigermatranediol (HO)2Ge(OCH2CH2)2NH at 155 K is determined. By quantum chemical method using second-order Møller–Plesset perturbation theory (MP2) and a split-valence 6-311++G(d,p) basis set with polarization and diffuse functions for all types of atoms, the structural parameters of this molecule are calculated. In the crystal, the quasigermatranediol molecules are arranged in columns due to O–H…O and N–H…O hydrogen bonds of medium strength. The columns are linked together via weak O–H…O and N–H…O hydrogen bonds. By calorimetry, the phase transition in a crystal of quasigermatranediol at 150-145 K is revealed.
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