FBS
		Boron and Sulfur
	Nuclear Quadrupole Coupling Constants
		in Fluorothioborine
	Table 1. Boron and Sulfur nqcc's in FBS (MHz).   Calculation made on re structure [2].     Calc. Expt.     11B Xzz - 2.566 - 2.6131(24) [1] - 2.54(4) [3]   10B Xzz - 5.321   33S Xzz - 8.65 * - 8.71 **
	* B3LYP/6-311G(3df,3p)				** B3LYP/TZV+(3df,3p)
	The difference between calculated and experimental [1] 11B nqcc's is 0.047 MHz (1.8 %).
	Table 2. Boron and Sulfur nqcc's in FBS (MHz).   Calculation made on rs structure [3].     Calc. Expt.     11B Xzz - 2.546 - 2.6131(24) [1] - 2.54(4) [3]   10B Xzz - 5.279   33S Xzz - 8.23 * - 8.30 **
	* B3LYP/6-311G(3df,3p)				** B3LYP/TZV+(3df,3p)
	The difference between calculated and experimental 11B nqcc's is 0.067 MHz (2.6 %).
	Molecular Structure (Å)				re [2]		rs [3]
				FB	1.2762(2)		1.284(3)
				BS	1.6091(2)		1.606(3)
	[1] B.Gatehouse, H.S.P.Müller, and M.C.L. Gerry, J.Mol.Spectrosc. 190,157(1998).
	[2] L.Bizzocchi and C.Delgi Esposti, J.Chem.Phys. 115,7041(2001).
	[3] T.A.Cooper, S.Firth, and H.Kroto, J.Chem.Soc. FaradayTrans. 87,1499(1991).
	HBO		FBO		ClBO		BrBO
	HBS		ClBS		BrBS		CH3BS
	Table of Contents
	Molecules/Boron
	Molecules/Sulfur
						FBS.html
						Last Modified 27 Oct 2008