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Molecular geometry and the intramolecular hydrogen bond in a vicinal diol: comparison of the molecule in solution and in the solid and isolated states.

✍ Scribed by A. Courtois; J. Protas; D. Rinaldi

Publisher: Elsevier Science
Year: 1977
Weight: 195 KB
Volume: 11
Category: Article
ISSN: 0378-4487
DOI: 10.1016/0378-4487(77)80045-9

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✦ Synopsis

Quantum chemical calculations show that the O-C-C-G dihedral angle of 3,3-dimethyl-tricyclo-[6,4,0,0z*7 ].-dodeca-6-ene-di-1,2-o1 does not depend on steric interactions, This angle is ,the same for molecules in the solid state (X-ray diffraction), in solution (infrared spectroscopy) and isolated (theoretical calculations), Its value minimizes the total energy of the molecule, and particularly that due to the mutual inductive effects of the hydroxyl groups of the diol,

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