Molecular structure and force field of boron tribromide as determined from combined analysis of gas electron diffraction and spectroscopic data and supported by quantum-chemical density-functional calculations
Abstract
The thermal-average parameters of BBr 3 at 21(1) °C were obtained from a conventional analysis of gas electron diffraction (GED) data ( rg(BBr) = 190.0(4) pm). The equilibrium structure and the force constants were refined from a joint analysis of the GED intensities and vibrational frequencies using different approximations. The simplest approximation (quadratic potential function in rectilinear coordinates) is suitable for the refinements of the equilibrium bond length ( rhe(BBr) = 189.6(4) pm) and the force constants of BBr 3. The molecule is planar within the error limits. Quantum-chemical density-functional calculations supported planarity of the molecule.
- Publication:
-
Journal of Molecular Structure
- Pub Date:
- December 1996
- DOI:
- 10.1016/S0022-2860(96)09435-5
- Bibcode:
- 1996JMoSt.385..159M