title: Vibrational frequencies and structural determinations of 3,5-dibromo-1,2,4-trithia-3,5-diborolane.
abstract: The vibrational frequencies and corresponding normal mode assignments of 3,5-dibromo-1,2,4-trithia-3,5-diborolane (B2S3Br2) 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-S stretch, B-Br stretch, S-S stretch, S-B-S bend, B-Br wag, B(SSBr) umbrella motion) utilizing the C2v symmetry of the molecule. The vibrational modes of the naturally isotopically substituted (1-10B and 2-10B) forms of B2S3Br2 were also calculated and compared against experimental data. The molecular orbitals of B2S3Br2 are examined. The calculations suggest that a considerable amount of pi bonding occurs in B2S2Br2.
authors.affiliation: US Army Edgewood Chemical and Biological Center, AMSSB-RRT-DP, Aberdeen Proving Ground, MD 21010-5424, USA. james.jensen@sbccom.apgea.army.mil
authors.forename: James O
authors.initials: JO
authors.lastname: Jensen
mesh_terms: D055592:Biophysical Phenomena; D001703:Biophysics; D001896:Boron Compounds / Q000737:chemistry*; D008956:Models, Chemical; D008962:Models, Theoretical; D016011:Normal Distribution; D012984:Software; D013059:Spectrum Analysis, Raman
chemical_list: C470084:3,5-dibromo-1,2,4-trithia-3,5-diborolane; D001896:Boron Compounds