Vibrational frequencies and structural determination of trichloroboroxine |
| |
Authors: | Jensen James O |
| |
Institution: | US Army Edgewood Chemical and Biological Center, AMSSB-RRT-DP, Aberdeen Proving Ground, MD 21010-5424, USA. jim.jensen@us.army.mil |
| |
Abstract: | 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. |
| |
Keywords: | |
本文献已被 PubMed 等数据库收录! |
|