BrBS
		Boron, Sulfur, and Bromine
	Nuclear Quadrupole Coupling Constants
		in Bromothioborine
	Table 1. Boron, Sulfur, and Bromine nqcc's in BrBS (MHz).     Calc. Expt. [1]     11B Xzz - 2.318   10B Xzz - 4.808   33S Xzz - 1.25 * - 1.23 **   79Br Xzz 363.65 363.55(9)   81Br Xzz 303.82 303.68(6)
	* B3LYP/6-311G(3df,3p)				** B3LYP/TZV+(3df,3p)
	The difference between calculated and experimental 79Br nqcc's is 0.10 MHz (0.03 %).   For 81Br, the difference is 0.14 MHz (0.05 %).
	Molecular Structure, rs [1]				BrB = 1.831 Å
					BS = 1.608 Å
	[1] T.A.Cooper, S.Firth, and H.W.Kroto, J.Chem.Soc. Faraday Trans. 87,1(1991).
	HBO		FBO		ClBO		BrBO
	HBS		FBS		ClBS		CH3BS
	Table of Contents
	Molecules/Boron
	Molecules/Sulfur
	Molecules/Bromine
						BrBS.html
						Last Modified 28 Oct 2008