HBS
		Deuterium, Boron, and Sulfur
	Nuclear Quadrupole Coupling Constants
		in Thioborine
	Table 1.  Deuterium, Boron, and Sulfur nqcc's in HBS (MHz).  Calculation was made on the re structure of Bizzochi et al. [3].     Calc. Expt. [1,2] Species     2H eQq 0.1424 0.1403(75) [1] 2, 11, 32 0.1360(38) [1] 2, 10, 32   11B eQq - 3.781 - 3.7036(24) [1] 1, 11, 32 - 3.725(15) [2] 1, 11, 32 - 3.704(13) [2] 1, 11, 34 - 3.7477(26) [1] 2, 11, 32   10B eQq - 7.841 - 7.7333(28) [1] 1, 10, 32 - 7.733(21) [2] 1, 10, 32 - 7.742(31) [2] 1, 10, 34   - 7.8125(32) [1] 2, 10, 32   33S eQq 5.43 * 6.361(15) [2] 1, 11, 33 5.40 ** 6.329(17) [2] 1, 10, 33
	* B3LYP/6-311G(3df,3p) Model				** B3LYP/TZV+(3df,3p) Model
	Molecular Structure (Å)				re [3]		re [4]
				HB	1.16962(2)		1.1698(4)
				BS	1.597788(5)		1.5978(1)
	[1] L.Bizzocchi, C.Delgi Esposti, and L.Dore, PCCP 10, 658(2012).
	[2] L.Bizzocchi, C.Delgi Esposti, and L.Dore, J.Mol.Spectrosc. 215, 228(2002).
	[3] L.Bizzocchi and C.Delgi Esposti, J.Mol.Spectrosc. 241,67(2007).
	[4] P.Turner and I.M.Mills, Mol.Phys. 46,161(1982).
	E.F.Pearson, C.L.Norris, and W.H.Flygare, J.Chem.Phys. 60,1761 (1974).
	E.F.Pearson and R.V.McCormick, J.Chem.Phys. 58,1619(1973).
	FBO		ClBO		BrBO		HBO
	FBS		ClBS		BrBS		CH3BS
	Table of Contents
	Molecules/Boron
	Molecules/Sulfur
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						Last Modified 8 July 2012