(CH3)3SiBr
		Bromine
	Nuclear Quadrupole Coupling Constants
	in Trimethylsilyl Bromide
	Calculations of the Br nqcc's in trimethylsilyl bromide were made on a structure given by PBE1PBE/6-31G(3d,3p) optimization, and on a heavy atom molecular structure derived by Harmony and Strand [1] (with methyl geometries given by PBE1PBE/6-31G(3d,3p) optimization).  These nqcc's are given in Table 1.  Structure parameters are given in Table 2.
	Table 1.  Bromine nqcc's in (CH3)3SiBr (MHz).     Calc (a) made on PBE1PBE/6-31G(3d,3p) structure. Calc (b) made on heavy atom structure of Harmony and Strand with methyl geometries given by PBE1PBE/6-31G(3d,3p) optimization.   Calc. (a) Calc. (b) Expt.     79Br Xzz 296.12 295.17   81Br Xzz 247.40 246.61
	Table 3.  (CH3)3SiBr.  Heavy atom structure parameters, ropt  = PBE1PBE/6-31G(3d,3p) and H & S [1] (Å and degrees).  The complete structures are given here in Z-matrix format.     ropt  H & S [1] SiBr 2.2444 2.235(2) SiC 1.8622 1.856(10) BrSiC 106.80 107.5(1)
	[1] M.D.Harmony and M.R.Strand, J.Mol.Spectrosc. 81,308(1980).
	(CH3)3CCl		(CH3)3SiCl		(CH3)3CBr		(CH3)3GeBr
	Table of Contents
	Molecules/Bromine
						CH33SiBr.html
						Last Modified 23 Aug 2009