title: Vibrational frequencies and structural determination of 1,6-dicarba-closo-hexaborane(6).
abstract: The normal mode frequencies and corresponding vibrational assignments of 1,6-dicarba-closo-hexaborane(6) are examined theoretically using the GAUSSIAN98 set of quantum chemistry codes. All normal modes were successfully assigned to one of six types of motion predicted by a group theoretical analysis (B-B stretch, B-C stretch, B-H stretch, C-H stretch, B-H bend, and C-H bend) utilizing the D(4h) symmetry of the molecule. The vibrational modes of the naturally isotopically substituted (1-(10)B, 2-(10)B 3-(10)B, and 4-(10)B) forms of 1,6-dicarba-closo-hexaborane(6) were also calculated and compared against experimental data. A complex pattern of frequency shifts and splittings is revealed.
authors.affiliation: U.S. Army Edgewood Chemical and Biological Center, AMSSB-RRT-DP, Aberdeen Proving Grounds, MD 21010-5424, USA. james.jensen@sbccom.apgea.army.mil
authors.forename: James O
authors.initials: JO
authors.lastname: Jensen
mesh_terms: D001880:Boranes / Q000737:chemistry*; D008958:Models, Molecular; D015394:Molecular Structure; D016011:Normal Distribution; D012984:Software; D013053:Spectrophotometry / Q000379:methods*; D013055:Spectrophotometry, Infrared; D013059:Spectrum Analysis, Raman / Q000379:methods*
chemical_list: D001880:Boranes