C6H5SO2Cl
	Chlorine
	Nuclear Quadrupole Coupling Constants
		in Benzene Sulfonyl Chloride
	The millimeter wave spectrum of benzene sulfonyl chloride was observed by Caminati et al. [1], which investigation established the Cs conformation shown above and produced a corresponding partial ro structure.
	Calculation of the chlorine nqcc tensors was made here on this ro structure and on a structure given by B3P86/6-31G(3d,3p) optimization (ropt).  These nqcc's are given in Tables 1 and 2.  Structure parameters in Z-matrix format are given in Table 3,  rotational constants in Table 4.
	In Tables 1 and 2, 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.
	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 Benzene Sulfonyl Chloride (MHz).  Calculation was made on ro and ropt molecular structures.   Calc /ro Calc /ropt Expt   Xaa 19.58 16.97 Xbb 35.51 35.82 Xcc - 55.09 52.78 Xac 32.95 35.43 RSD 0.49 (1.1 %) 0.49 (1.1 %) Xxx 32.04 31.80 Xyy 35.51 35.82 Xzz - 67.55 - 67.62 ETA 0.0513 0.0595 Øz,a 69.28 67.27 Øa,SCl 68.85 68.17 Øz,SCl   0.43   0.89
	Table 2. 37Cl nqcc's in Benzene Sulfonyl Chloride (MHz).  Calculation was made on ro and ropt molecular structures.   Calc /ro Calc /ropt   Xaa 14.89 12.77 Xbb 27.98 28.23 Xcc - 42.87 - 41.01 Xab 26.57 28.49 RSD 0.44 (1.1 %) 0.49 (1.1 %)
	Table 3.  Benzene Sulfonyl Chloride.  Molecular structure parameters, ro and ropt (Å and degrees).  Derivation of the ro structure assumes a planar benzene ring with all CC = 1.403 Å and CH = 1.084 Å.  C  C,1,B1  C,2,B2,1,A1  C,3,B3,2,A2,1,D1,0  C,4,B4,3,A3,2,D2,0  C,1,B5,2,A4,3,D3,0  H,2,B6,1,A5,6,D4,0  H,3,B7,2,A6,1,D5,0  H,4,B8,3,A7,2,D6,0  H,5,B9,4,A8,3,D7,0  H,6,B10,1,A9,2,D8,0  S,1,B11,2,A10,3,D9,0  O,12,B12,1,A11,2,D10,0  O,12,B13,1,A12,2,D11,0  Cl,12,B14,1,A13,2,D12,0         ro          ropt    B1=1.403    B2=1.403    B3=1.403    B4=1.403    B5=1.403    B6=1.084    B7=1.084    B8=1.084    B9=1.084    B10=1.084    B11=1.737    B12=1.417    B13=1.417    B14=2.023    A1=120.0    A2=120.0    A3=120.0    A4=120.0    A5=120.0    A6=120.0    A7=120.0    A8=120.0    A9=120.0    A10=120.0    A11=107.7    A12=107.7    A13=101.4    D1=0.0    D2=0.0    D3=0.0    D4=180.0    D5=180.0    D6=180.0    D7=180.0    D8=-180.0    D9=180.0    D10=24.5    D11=155.5    D12=-90.0  B1=1.39121426  B2=1.38823993  B3=1.39171414  B4=1.39171414  B5=1.39121426  B6=1.08340929  B7=1.08414281  B8=1.0845909  B9=1.08414281  B10=1.08340929  B11=1.75710301  B12=1.4290617  B13=1.4290617  B14=2.08047165  A1=118.41296315  A2=120.11754285  A3=120.59014547  A4=122.3484833  A5=119.95201582  A6=119.70928851  A7=119.70466606  A8=120.17271621  A9=119.95201582  A10=118.82335277  A11=109.69895128  A12=109.69895128  A13=101.03970635  D1=-0.08173513  D2=0.2134455  D3=-0.04985232  D4=179.23451602  D5=179.67401593  D6=179.94973445  D7=179.541165  D8=-179.23451602  D9=-179.2420211  D10=21.04753729  D11=158.17349477  D12=-90.38948397
	Table 4.  Benzene Sulfonyl Chloride, 35Cl species.  Rotational Constants (MHz).  Calc /ro Calc /ropt   Expt [1] A 1973.92 1953.49 1970.63(1) B   686.69   684.53   687.79(1) C   668.84   666.29   668.05(1)
	[1] W.Caminati, A.Maris, A.Millemaggi, and P.G.Favero, Chem.Phys.Lett. 243,302(1995).
	B.P. van Eijck, I.Hargittai, and I.Mayer, J.Mol.Struct. 69,301(1980).
	J.Brunvoll and I.Hargittai, J.Mol.Struct. 30,361(1976).
	L.M.Boggia, R.R.Filgueira, J.Marañon, and O.M.Sorarrain, Spectry.Lett. 11,143(1978).
	Methane Sulphonyl Chloride			Sulfonyl Chloride Isocyanate			SO2ClF
	Table of Contents
	Molecules/Chlorine
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