Molecular Structure of 1-Germatrahol and its Complex With Chloroform

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The crystal structures of anhydrous 1-germatranol and its complex with HCCl3 are centrosymmetrical dimers because of their intermolecular hydrogen bonds. In the germatranol crystal, the axial and equatorial oxygen atoms of its two molecules are hydrogen bonded into an eight-membered coordination cycle. In the complex with HCCl3, the two molecules of germatranol are likewise linked in dimers, and both axial oxygen atoms are H bonded with HCCl3. In the investigated structures, the axial Ge—O bond is shorter than the equatorial ones. Depending on the number and strength of the hydrogen bonds, the interatomic Ge—O and Ge ← N distances change markedly. The quantitative estimates of the H bond energy are obtained from quantum chemical calculations of the model systems containing 1-germatranol and HCCl3 molecules.