CH3-SiF2Cl
		Chlorine
	Nuclear Quadrupole Coupling Constants
	in Methyl(difluoro)silyl chloride
	Chlorine nuclear quadrupole coupling constants in methyl(difluoro)silyl chloride, as well as partial rs and ro structures, were determined by Seifert et al. [1].
	Calculation of the nqcc's was made here on these rs and ro structures, and on an ropt structure given by given by MP2/aug-cc-pVTZ optimization. These calculated nqcc's are compared with the experimental values in Tables 1 and 2.  Structure parameters are compared in Table 3.
	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.  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 (percentage of the average of the magnitudes of the experimental nqcc's).  RSD is the calibration residual standard deviation of the B1LYP/TZV(3df,3p) model for calculation of the nqcc's.
	Table 1.  35Cl nqcc's in Methyl(difluoro)silyl chloride (MHz).  Calculation was made on the rs, ro, and ropt structures.     Calc / rs Calc / ro Calc / ropt Expt. [1]     Xaa - 36.87 - 36.77 - 38.11 - 36.05(10) Xbb 18.76 18.66 19.35 18.30 * Xcc 18.10 18.11 18.76 17.75 * |Xab|   1.89   1.04   2.18   RMS 0.58 (2.4 %) 0.51 (2.1 %) 1.46 (6.1 %) RSD 0.49 (1.1 %) 0.49 (1.1 %) 0.49 (1.1 %)   Xxx 18.83 18.68 19.43 Xyy 18.10 18.11 18.76 Xzz - 36.93 - 36.79 - 38.19 ETA - 0.0197 - 0.0155 - 0.0175 Øa,z 1.95 1.07 2.17 Øa,SiCl Øz,SiCl
	* Calculated here from experimental Xaa = -36.05(10) MHz, and Xbb - Xcc = 0.552(23) MHz.
	Table 2.  37Cl nqcc's in Methyl(difluoro)silyl chloride (MHz).  Calculation was made on the rs, ro, and ropt structures.     Calc / rs Calc / ro Calc / ropt Expt. [1]     Xaa - 29.06 - 28.98 - 30.05 - 28.420(9) Xbb 14.80 14.71 15.26 14.430 * Xcc 14.27 14.27 14.79 13.990 * |Xab|   1.35   0.61   1.56   RMS 0.46 (2.4 %) 0.40 (2.1 %) 1.15 (5.8 %) RSD 0.44 (1.1 %) 0.44 (1.1 %) 0.44 (1.1 %)
	* Calculated here from experimental Xaa = -28.420(9) MHz, and Xbb - Xcc = 0.441(19) MHz.
	Table 3. Methyl(difluoro)silyl chloride.  Molecular structure parameters; rs, ro (A,B,Pcc), and ropt (Å and degrees).  Cs symmetry.  NB: Gaps in the partial rs and ro structures were filled with the corresponding ropt = MP2/aug-cc-pVTZ values for the purpose of our calculations.     rs [1]   ro [1]   ropt CSi 1.817(2) 1.814(9) 1.8372 SiCl 2.019(5) 2.027(3) 2.0377 SiF 1.5825(7) 1.5946 CSiCl 112.4(5) 112.9(4) 112.40 FSiCl 106.0(6) 107.74 FSiF 106.0(5) 106.65 CHs 1.0892 CHa 1.0885 HaCHs 108.82 HaCHa 108.68 HsCSi 109.99 HaCSi 110.25
	[1] N.A.Seifert, G.A.Guirgis, and B.H.Pate, J.Mol.Struct. 1023,222(2012).
	SiH3Cl		SiF3Cl		SiHCl3		SiH2Cl2
	CH3-SiHCl-CH3		SiH3-CH2Cl		CH3-SiH2Cl
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	Molecules/Chlorine
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						Last Modified 4 Nov 2012