CHCl2-SiF3
		Chlorine
	Nuclear Quadrupole Coupling Constants
	in Dichloromethyltrifluorosilane
	Calculation of the chlorine nqcc tensors in dichloromethyltrifluorosilane 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-SiF3 (MHz).  Calculation was made on the estimated ro structure of Guirgis et al. [1].     Calc Expt     35Cl Xaa 13.58 Xbb - 42.75 Xcc 29.17 Xab +/- 43.70 Xac 18.35 Xbc -/+ 30.62   RSD 0.49 (1.1 %)   Xxx 36.94 Xyy 41.47 Xzz - 78.41 ETA 0.058 Øz,CCl 0.80
	Table 2.  Chlorine nqcc's in CH35Cl37Cl-SiF3 (MHz).  Calculation was made on the estimated ro structure of Guirgis et al. [1].     Calc Expt     35Cl Xaa 16.45 Xbb - 45.61 Xcc 29.16 Xab +/- 41.70 Xac 17.31 Xbc -/+ 31.24   RSD 0.49 (1.1 %)   37Cl Xaa   8.33 Xbb - 31.34 Xcc 23.01 Xab +/- 35.86 Xac 15.26 Xbc -/+ 23.62 RSD 0.44 (1.1 %)
	Table 3.  Chlorine nqcc's in CH37Cl2-SiF3 (MHz).  Calculation was made on the estimated ro structure of Guirgis et al. [1].     Calc Expt     37Cl Xaa 10.69 Xbb - 33.69 Xcc 23.00 Xab +/- 34.45 Xac 14.46 Xbc -/+ 24.13   RSD 0.49 (1.1 %)   Xxx 29.11 Xyy 32.69 Xzz - 61.80 ETA 0.058 Øz,CCl 0.80
	Table 4. Dichloromethyltrifluorosilane.  Molecular structure parameters, estimated ro (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  F  1  B5  2  A4  3  D3  F  1  B6  2  A5  3  D4  F  1  B7  2  A6  3  D5 B1   1.861 B2   1.090 B3   1.782 B4   1.782 B5   1.561 B6   1.565 B7   1.565 A1   111.3 A2   109.4 A3   109.4 A4   111.2 A5   109.9 A6   109.9 D1  -118.3 D2   118.3 D3   180.0 D4    -59.356228 D5     59.356228
	[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-SiH3		CH2Cl-SiF3		CHCl2-CH3
	Table of Contents
	Molecules/Chlorine
						CHCl2SiF3.html
						Last Modified 2 Feb 2014