THE VIBRATIONAL SPECTRUM OF CUBANE

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1978

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Ohio State University

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Abstract

Cubane, C8H8, is a novel compound. X-ray diffraction has shown that, within experimental error, the carbon framework is a cube and the hydrogen atoms lie along extensions of the cube diagonals1 The vibrational spectrum is of interest because of the highly strained structure, high symmetry, and the unusual C8 cage. The three infrared-active fundamentals were observed at the time of the first synthesis in 1964,2 but the Raman spectrum has never been reported. This paper will give the results of a study of both the Raman and infrared spectra. In the crystal the effective symmetry is lowered from Oh to S6. This has two useful consequences: (a) the triply degenerate modes of Oh are split into doublets, and (b) all the forbidden modes of Oh, become formally allowed. By comparing the spectrum of a polycrystalline sample with those of solutions, it has been possible to make an assignment that is nearly complete. It is hoped that data for perdeuterocubane and several partially deuterated cubanes will be available in time for inclusion with the other results.

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1 E. B. Fleischer, J. Am. Chem. Soc. 86, 3889 (1964). 2 P. E. Eaton and T. W. Cole, JR., J. Am. Chem. Soc. 86, 3157 (1964).""


Author Institution: School of Physical Sciences, The Flinders University of South Australia; Department of Chemistry, University of Pittsburgh

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