Vibrational frequencies and structural determination of trichloroboroxine.
The normal mode frequencies and corresponding vibrational assignments of trichloroboroxine (B3O3Cl3) in D3h symmetry are examined theoretically using the Gaussian 98 set of quantum chemistry codes. All normal modes were successfully assigned to one of five types of motion (B-Cl stretch, B-O stretch, B-Cl bend, O-B-O bend, and B(OOCl) umbrella motion) predicted by a group theoretical analysis. By comparing the vibrational frequencies with IR and Raman spectra available in the literature, a set of scaling factors is derived. Molecular orbitals and bonding are examined.
Jensen
James O
JO
US Army Edgewood Chemical and Biological Center, AMSSB-RRT-DP, Aberdeen Proving Ground, MD 21010-5424, USA. jim.jensen@us.army.mil
D001896:Boron Compounds / Q000737:chemistry*; D002713:Chlorine / Q000737:chemistry*; D013055:Spectrophotometry, Infrared; D013059:Spectrum Analysis, Raman
D001896:Boron Compounds; D002713:Chlorine