Polyhedral hydrocarbon cages provide an interesting class ofmolecules for experimental and theoretical study because of their unique shapesand sizes. One such molecule is octahedrane (C12H12 , D2d) which was first synthesized in 1993 by Lee, Liang, Haumann, Boese, and deMeijere. Octahedrane contains two fused three-membered rings and sixfive-membered rings. Subsequent work by de Meijere et al. in 1995 has useddensity-functional theory (DFT) to determine that octahedrane is more strainedthan the structurally related molecules decahedrane (C16H16 ,D4d), which has two fused four-membered rings and eightfive-membered rings, and dodecahedrane (C20H20 , Ih),which has two fused five-membered rings and ten five-membered rings.In this workwe report the first DFT calculation of the infrared and Raman vibrationalspectra for octahedrane. These results will clearly be of importance for futureexperimental efforts in characterizing this unique caged hydrocarbon.

Theoretical studies of the caged hydrocarbon octahedrane (C12H12, D3d)

241st National Meeting (2011)

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