S=S=S
		Sulfur
	Nuclear Quadrupole Coupling Constants
		in Thiozone
	Calculation of the 33S nqcc's was made on an ro structure derived by McCarthy et al. [1].  These nqcc's are given in Tables 1 and 2.  Structure parameters are given in Table 3.
	Subscripts a,b,c refer to the principal axes of the inertia tensor, subscripts x,y,z to the principal axes of the nqcc tensor.  ETA = (Xxx - Xyy)/Xzz.   Ø (degrees) is the angle between its subscripted parameters.
	RSD is the residual standard deviation of the computational model for calculation of the nqcc's.
	Table 1. 33S nqcc's in S33SS (MHz).   Calc (a) B3LYP/6-311G(3df,3p) Calc (b) B3LYP/TZV+(3df,3p) Calc (c) B3LYP/QZVP   Calc (a) Calc (b) Calc (c)   Xaa(xx) - 10.62 - 10.35 - 10.41 Xbb(zz) 22.68 22.29 22.40 Xcc(yy) - 12.07 - 11.94 - 11.99 ETA 0.064 0.072 0.070   RSD 0.39 (1.7 %) 0.35 (1.5 %) 0.37 (1.6 %)
	Table 2.  33S nqcc's in 33SSS (MHz).   Calc (a) B3LYP/6-311G(3df,3p)   Calc (b) B3LYP/TZV+(3df,3p) Calc (c) B3LYP/QZVP   Calc (a) Calc (b) Calc (c)   Xaa - 13.51 - 13.44 - 13.44 Xbb 29.44 29.43 29.34 Xcc - 15.93 - 15.98 - 15.90 |Xab| 27.62 27.80 27.67   RSD 0.39 (1.7 %) 0.35 (1.5 %) 0.37 (1.6 %)   Xxx - 27.02 - 27.11 - 27.02 Xyy - 15.93 - 15.98 - 15.90 Xzz 42.95 43.10 42.93 ETA - 0.258 - 0.258 - 0.259   Øa,z 116.07 116.18 116.15 Øa,SS   31.12   31.12   31.12 Øz,SS   84.95   85.06   85.03
	Table 3.  Molecular Structure Parameters, ro [1]					SS = 1.917(1) Å
						SSS = 117.36(6)o
	[1] M.C.McCarthy, S.Thornwirth, C.A.Gottlieb, and P.Thaddeus, J.Am.Chem.Soc. 126,4096(2004).
	S.Thornwirth, M.C.McCarthy, C.A.Gottlieb, and P.Thaddeus, J.Chem.Phys. 123,054326(2005):  reemp structure,  SS = 1.914(2) Å and SSS = 117.33(5)o.
	Table of Contents
	Molecules/Sulfur
						SSS.html
						Last Modified 21 Nov 2008