CH2Cl-SiF3
		Chlorine
	Nuclear Quadrupole Coupling Constants
	in Chloromethyltrifluorosilane
	Calculation of the chlorine nqcc tensors in chloromethyltrifluorosilane was made on estimated ro molecular structure of Guirgis et al. [1].  These nqcc's are given Table 1.  Structure parameters are given in Table 2.
	In Table 1, subscripts a,b,c refer to the principal axes of the inertia tensor; x,y,z to the principal axes of the nqcc tensor.  Ø (degrees) is the angle between its subscripted parameters.  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 CH2Cl-SiF3 (MHz).  Calculation was made on the estimated ro structure of Guirgis et al. [1].     Calc Expt     35Cl Xaa - 39.12 Xbb - 1.08 Xcc 40.20 Xab 55.90   RSD 0.49 (1.1 %)   Xxx 38.95 Xyy 40.20 Xzz - 79.15 ETA 0.016 Øz,a 35.61 Øa,CCl 36.62 Øz,CCl   1.01   37Cl Xaa - 30.90 Xbb - 0.78 Xcc 31.68 Xab 44.03   RSD 0.44 (1.1 %)
	Table 2. Chloromethyltrifluorosilane.  Molecular structure parameters, estimated ro [1] (Å and degrees).    Si              C  1  B1  Cl 2  B2  1  A1  F   1  B3  2  A2  3  D1  F   1  B4  2  A3  3  D2  F   1  B5  2  A4  3  D3  H  2  B6  1  A5  3  D4  H  2  B7  1  A6  3  D5 B1   1.845 B2   1.786 B3   1.565 B4   1.565 B5   1.570 B6   1.092 B7   1.092 A1   110.7 A2   111.7 A3   111.7 A4   109.3 A5   110.5 A6   110.5 D1     60.64254 D2    -60.64254 D3   180.0 D4   120.33961 D5  -120.33961
	[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		CHCl2-SiF3		CH2Cl-CH3
	Table of Contents
	Molecules/Chlorine
						CH2ClSiF3.html
						Last Modified 3 Feb 2014