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A gas electron diffraction and ab initio quantum-mechanical investigation into the molecular structure of tricyclo-(3.1.002,4)-hexane

par Van Den Enden, Leo;Geise, Herman;Figeys, Hubert ;Geerlings, Pau̧l;Van Alsenoy, Christian
Référence Journal of molecular structure, 33, 1, page (69-77)
Publication Publié, 1976

Article révisé par les pairs

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Résumé :

The structure of tricyclo-(3.1.002,4)exane has been determined by gas phase electron diffraction. The molecule has an inversion centre. The mean carbon-carbon bond length, averaged over both three- and four-membered rings is 1.508 A. A model with equal C-C bond lengths fits to the measured diffraction intensities. The four-membered ring is planar with valency angles of 90°, while the carbon atoms of the three-membered rings form isosceles triangles. Ab initio quantum mechanical calculations at the STO-3G level support this geometry. The valency angle CCC (between three- and four-membered rings) for the equilateral four-membered ring model has been found experimentally to be 109.9°. The average C-H bond distance (1.080 Å) is small as a result of increased s-character in these bonds in agreement with reported INDO-LMO calculations. © 1976.