Vibrational frequencies and structural determinations of 1,5-dicarba-closo-pentaborane(5) |
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Authors: | Jensen James O |
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Affiliation: | US Army Edgewood Chemical and Biological Center, AMSSB-RRT-DP, Aberdeen Proving Grounds, MD 21010-5424, USA. james.jensen@sbccom.apgea.army.mil |
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Abstract: | The normal mode frequencies and corresponding vibrational assignments of 1,5-dicarba-closo-pentaborane(5) are examined theoretically using the GAUSSIAN 98 set of quantum chemistry codes. All normal modes were successfully assigned to one of six types of motion predicted by a group theoretical analysis (C-H stretch, B-H stretch, B-B stretch, B-C stretch, C-H wag, and B-H wag) utilizing the D(3h) symmetry of the molecule. By comparing the vibrational frequencies with IR and Raman spectra available in the literature, a set of scaling factors is derived. Theoretical IR and Raman intensities are reported. |
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