Vibrational frequencies and structural determinations of 1,5-dicarba-closo-pentaborane(5).
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.
Jensen
James O
JO
US Army Edgewood Chemical and Biological Center, AMSSB-RRT-DP, Aberdeen Proving Grounds, MD 21010-5424, USA. james.jensen@sbccom.apgea.army.mil
D001880:Boranes / Q000737:chemistry*; D013057:Spectrum Analysis
D001880:Boranes; C041587:pentaborane