S=S=O
	Sulfur
	Nuclear Quadrupole Coupling Constants
	in Disulfur Monoxide
	Calculation of the nqcc tensors for 33S in disulfur monoxide was made here on the effective [1], substitution [2], and equilibrium [3] structures.  These are compared with the experimental nqcc's of Thornwirth et al. [2] in Tables 1 and 6.  Structure parameters are shown in Table 7.
	In Tables 1 and 6, 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.  Ø (degrees) is the angle between its subscripted parameters. ETA = (Xxx - Xyy)/Xzz.
	RMS is the root mean square difference between calculated and experimental diagonal nqcc's (percent of the average of the magnitudes of the experimental nqcc's).  RSD is the residual standard deviation of calibration of the model for calculation of the nqcc's.
	Table 1.  33S nqcc's in 33S=S=O (MHz).  Calculation was made on the ro structure [1].     Calc [a] B3LYP/6-311G(3df,3p) model. Calc [b] B3LYP/TZV+(3df,3p) model.   Calc. [a] Calc. [b] Expt. [4]     Xaa - 15.23 - 15.43 - 14.5260(14) Xbb 34.33 35.01 33.90(13) Xcc - 19.10 - 19.57 - 19.37(13) |Xab| 11.65 11.90   RMS 0.53 (2.2 %) 0.83 (3.7 %) RSD 0.39 (1.7 %) 0.35 (1.5 %)
	Table 2.  33S nqcc's in S=33S=O (MHz).  Calculation was made on the ro structure [1].     Calc [a] B3LYP/6-311G(3df,3p) model. Calc [b] B3LYP/TZV+(3df,3p) model.   Calc. [a] Calc. [b] Expt. [4]     Xaa - 5.26 - 5.01 - 5.8442(14) Xbb 23.46 22.87 22.21(15) Xcc - 18.20 - 17.87 - 16.37(15) |Xab|   7.86   7.88   RMS 1.32 (8.9 %) 1.06 (7.2 %) RSD 0.39 (1.7 %) 0.35 (1.5 %)
	Table 3.  33S nqcc's in 33S=S=O (MHz).  Calculation was made on the rs structure [2].     Calc [a] B3LYP/6-311G(3df,3p) model. Calc [b] B3LYP/TZV+(3df,3p) model.   Calc. [a] Calc. [b] Expt. [4]     Xaa - 15.10 - 15.30 - 14.5260(14) Xbb 34.23 34.91 33.90(13) Xcc - 19.13 - 19.60 - 19.37(13) |Xab| 11.72 11.98   RMS 0.41 (1.8 %) 0.75 (3.3 %) RSD 0.39 (1.7 %) 0.35 (1.5 %)
	Table 4.  33S nqcc's in S=33S=O (MHz).  Calculation was made on the rs structure [2].     Calc [a] B3LYP/6-311G(3df,3p) model. Calc [b] B3LYP/TZV+(3df,3p) model.   Calc. [a] Calc. [b] Expt. [4]     Xaa - 5.26 - 5.00 - 5.8442(14) Xbb 23.43 22.84 22.21(15) Xcc - 18.18 - 17.84 - 16.37(15) |Xab|   7.98   8.00   RMS 1.30 (8.8 %) 1.05 (7.1 %) RSD 0.39 (1.7 %) 0.35 (1.5 %)
	Table 5.  33S nqcc's in 33S=S=O (MHz).  Calculation was made on the re structure [3].     Calc [a] B3LYP/6-311G(3df,3p) model. Calc [b] B3LYP/TZV+(3df,3p) model.   Calc. [a] Calc. [b] Expt. [4]     Xaa - 15.02 - 15.22 - 14.5260(14) Xbb 34.16 34.84 33.90(13) Xcc - 19.14 - 19.62 - 19.37(13) |Xab| 11.71 11.97   RMS 0.34 (1.5 %) 0.69 (3.0 %) RSD 0.39 (1.7 %) 0.35 (1.5 %)   Xxx - 17.66 - 17.93 Xyy - 19.14 - 19.62 Xzz 36.81 37.55 ETA 0.040 0.045 Øz,a 77.26 77.22 Øa,S=S 18.70 18.70 Øz,S=S 95.96 95.92
	Table 6.  33S nqcc's in S=33S=O (MHz).  Calculation was made on the re structure [3].     Calc [a] B3LYP/6-311G(3df,3p) model. Calc [b] B3LYP/TZV+(3df,3p) model.   Calc. [a] Calc. [b] Expt. [4]     Xaa - 5.20 - 4.95 - 5.8442(14) Xbb 23.50 22.92 22.21(15) Xcc - 18.30 - 17.97 - 16.37(15) |Xab|   7.92   7.94   RMS 1.39 (9.4 %) 1.13 (7.7 %) RSD 0.39 (1.7 %) 0.35 (1.5 %)   Xxx - 7.24 - 7.05 Xyy - 18.30 - 17.97 Xzz 25.54 25.02 ETA 0.433 0.436 Øz,a 104.44 104.84 Øa,S=S   18.70   18.70 Øz,S=S 123.14 123.54 Øz,bi *     2.08     2.48
	* Angle between the principal z-axis and the bisector ( bi ) of the S=S=O angle.
	Table 7.  S=S=O.  Structure parameters (Å and degrees).   ro [1] rs [2] re [3] S=S 1.887(12) 1.8852(22) 1.88424(11) S=O 1.457(15) 1.4586(19) 1.45621(13) S=S=O 118.01(43) 117.91(17) 117.876(4)
	[1] E.Tiemann, J.Hoeft, F.J.Lovas, and D.R.Johnson, J.Chem.Phys. 60,5000(1974).
	[2] J.Lindenmayer, J.Mol.Spectrosc. 116,315(1986).
	[3] J.Lindenmayer, H.D.Rudolph, and H.Jones, J.Mol.Spectrosc. 119,56(1986).
	[4] S.Thornwirth, P.Theulé, C.A.Gottlieb, H.S.P.Müller, M.C.McCarthy, and P.Thaddeus, J.Mol.Struct. 795,219(2006).
	CH3SSCH3		(CH3)2SO		S=SF2		SO2
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	Molecules/Sulfur
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						Last Modified 16 May 2006