CHCl2-SiH3
		Chlorine
	Nuclear Quadrupole Coupling Constants
	in Dichloromethylsilane
	Calculation of the chlorine nqcc tensors in dichloromethylsilane was made on estimated ro molecular structure of Guirgis et al. [1].  These nqcc's are given Tables 1 - 3.  Structure parameters are given in Table 4.
	In Tables 1 - 3, subscripts a,b,c refer to the principal axes of the inertia tensor; x,y,z to the principal axes of the nqcc tensor.  Øz,CCl (degrees) is the angle between the principal z-axis of the nqcc tensor and the CCl bond axis.  ETA = (Xxx - Xyy)/Xzz.
	RSD is the calibration residual standard deviation of the B1LYP/TZV(3df,2p) model for calculation of the chlorine efg's/nqcc's.
	Table 1.  Chlorine nqcc's in CH35Cl2-SiH3 (MHz).  Calculation was made on the estimated ro structure of Guirgis et al. [1].     Calc Expt     35Cl Xaa 12.71 Xbb - 40.75 Xcc 28.04 Xab +/- 42.66 Xac 17.62 Xbc -/+ 28.84   RSD 0.49 (1.1 %)   Xxx 35.75 Xyy 39.64 Xzz - 75.39 ETA 0.052 Øz,CCl 0.64
	Table 2.  Chlorine nqcc's in CH35Cl37Cl-SiH3 (MHz).  Calculation was made on the estimated ro structure of Guirgis et al. [1].     Calc Expt     35Cl Xaa 10.58 Xbb - 38.56 Xcc 27.98 Xab +/- 43.91 Xac -/+ 15.86 Xbc 29.93   RSD 0.49 (1.1 %)   37Cl Xaa - 50.74 Xbb 28.56 Xcc 22.18 Xab -/+ 2.30 Xac -/+ 26.52 Xbc 0.38 RSD 0.44 (1.1 %)
	Table 3.  Chlorine nqcc's in CH37Cl2-SiH3 (MHz).  Calculation was made on the estimated ro structure of Guirgis et al. [1].     Calc Expt     37Cl Xaa - 32.12 Xbb   9.98 Xcc 22.14 Xab +/- 33.66 Xac -/+ 22.67 Xbc 13.87   RSD 0.49 (1.1 %)   Xxx 28.17 Xyy 31.24 Xzz - 59.42 ETA 0.052 Øz,CCl 0.64
	Table 4. Dichloromethylsilane.  Molecular structure parameters, estimated ro [1] (Å and degrees).    Si              C  1  B1  H  2  B2  1  A1  Cl 2  B3  1  A2  3  D1  Cl 2  B4  1  A3  3  D2  H  1  B5  2  A4  3  D3  H  1  B6  2  A5  3  D4  H  1  B7  2  A6  3  D5 B1   1.900 B2   1.093 B3   1.783 B4   1.783 B5   1.477 B6   1.480 B7   1.480 A1   112.2 A2   110.2 A3   110.2 A4   108.0 A5   108.0 A6   108.0 D1  -118.3 D2   118.3 D3   180.0 D4    -59.82 D5     59.82
	[1] G.A.Guirgis, S.S.Panikar, A.M.El Defrawy, V.F.Kalasinsky, J.R.Durig, J.Mol.Struct. 922,93(2009).
	CH2Cl-SiH3		CHCl2-SiF3		CH2Cl-SiF3
	Table of Contents
	Molecules/Chlorine
						CHCl2SiH3.html
						Last Modified 2 Feb 2014