Crystal and molecular structure of 1,1-quasigermatranediol-1,1-dihydroxy-2,8-dioxa-5-azagermocane

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• 作者：M. G. Voronkov (12012)
  A. A. Korlyukov (22012)
  D. R. Khamitova (22012)
  M. I. Buzin (22012)
  G. S. Samokhin (12012)
  T. A. Kochina (12012)
  
• 关键词：quasigermatranediol ; molecular and crystal structure ; X ; ray diffraction study ; phase transition
• 刊名：Journal of Structural Chemistry
• 出版年：2013
• 出版时间：March 2013
• 年：2013
• 卷：54
• 期：2
• 页码：361-367
• 全文大小：226KB
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• 作者单位：M. G. Voronkov (12012)
  A. A. Korlyukov (22012)
  D. R. Khamitova (22012)
  M. I. Buzin (22012)
  G. S. Samokhin (12012)
  T. A. Kochina (12012)
  
  12012. I. V. Grebenshchikov Institute of Silicate Chemistry, Russian Academy of Sciences, Saint-Petersburg, Russia
  22012. A. N. Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences, Moscow, Russia
  
• ISSN：1573-8779

文摘

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 M?ller-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 150-45 K is revealed.