CH3SO2Cl
	Chlorine
	Nuclear Quadrupole Coupling Constants
		in Methane Sulfonyl Chloride
	The microwave spectrum of methane sulfonyl chloride was observed by van Eijck et al. [1].  An electron diffraction molecular structure was derived by Hargittai and Hargittai [2].
	Calculation of the chlorine nqcc tensors was made here on the electron diffraction structure (red), and on a structure given by MP2/6-311+G(3df,3pd) optimization (ropt).  These nqcc's are compared with the experimental values [1] in Tables 1 and 2.  Structure parameters are given in Table 3,  rotational constants in Table 4.
	In Table 1, 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 subscript parameters.
	RMS is the root mean square difference between calculated and experimental nqcc's.  RSD is the residual standard deviation of calibration of the B1LYP/TZV(3df,2p) model for calculation of the efg's/nqcc's.
	Table 1. 35Cl nqcc's in Methane Sulfonyl Chloride (MHz).  Calculation was made on red and ropt molecular structures.   Calc /red Calc /ropt Expt [1]   Xaa - 66.80 - 66.48 - 65.7(4) Xbb 30.57 30.56 29.9(3) Xcc 36.23 35.92 35.8(3) Xab   5.69   6.44 RMS 0.78 (1.8 %) 0.59 (1.3 %) RSD 0.49 (1.1 %) 0.49 (1.1 %) Xxx 30.91 30.98 Xyy 36.23 35.92 Xzz - 67.13 - 66.90 ETA 0.0792 0.0738 Øz,a 3.33 3.78 Øa,SCl 4.43 3.99 Øz,SCl 1.10 0.21
	Table 2. 37Cl nqcc's in Methane Sulfonyl Chloride (MHz).  Calculation was made on red and ropt molecular structures.   Calc /red Calc /ropt Expt [1]   Xaa - 52.66 - 52.40 - 51.6(5) Xbb 24.11 24.09 23.8(4) Xcc 28.55 28.31 27.8(4) Xab   4.35   4.99 RMS 0.77 (2.2 %) 0.57 (1.7 %) RSD 0.44 (1.1 %) 0.44 (1.1 %)
	Table 3.  Methane Sulfonyl Chloride (MHz).  Molecular structure parameters, red and ropt (Å and degrees).   red   ropt SCl 2.046(4) 2.0497 S=O 1.424(3) 1.4277 SC 1.763(5) 1.7581 CH(6) 1.101(13) 1.0879 CH(7,8) 1.101(13) 1.0845 CSCl 101.0(15)   99.56 ClS=O 107.1(7) 106.91 O=S=O 120.8(24) 122.07 SCH(6) 105.40 SCH(7.8) 108.41 H(6)H(7,8) 112.0(20) 111.11 H(7)H(8) 112.0(20) 112.08
	Table 4.  Methane Sulfonyl Chloride, 35Cl species.  Rotational Constants (MHz).  Calc /red Calc /ropt   Expt [1] A 4661 4634 4636.421(5) B 2776 2779 2787.938(5) C 2674 2690 2682.889(5)
	[1] B.P. van Eijck, A.J.Korthof, and F.C.Mijlhoff, J.Mol.Struct. 24,222(1975).
	[2] M.Hargittai and I.Hargittai, J.Chem.Phys. 59,2513(1973).
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	Molecules/Chlorine
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						Last Modified 24 May 2014