SiH3-CH2Cl
		Chlorine
	Nuclear Quadrupole Coupling Constants
		in Chloromethylsilane
	Calculation was made of the Cl nqcc tensors in SiH3CH2Cl on the substitution structure of Schwendeman and Jacobs [1]; and on a molecular structure given by MP2/aug-cc-pVTZ optimization with an empirically corrected CCl bond length, hereafter designated  ropt*.  These calculated nqcc's are given in Tables 1 and 2.  Structure parameters are compared in Table 4.
	In Tables 1 and 2, subscripts a,b,c refer to the principal axes of the inertia tensor; x,y,z to the principal axes of the nqcc tensor.  The nqcc y-axis is chosen coincident with the inertia c-axis, these are perpendicular to the molecular symmetry plane.  Ø (degrees) is the angle between its subscripted parameters.  ETA = (Xxx - Xyy)/Xzz.
	RSD is the calibration residual standard deviation for the B1LYP/TZV(3df,2p) model for calculation of the chlorine nqcc's, which may be taken as an estimate of the uncertainty in the calculated nqcc's.
	Table 1.  35Cl nqcc's in SiH3CH2Cl (MHz).  Calculation was made on rs and ropt* molecular structures.     Calc / rs Calc / ropt* Expt.  [1]     Xaa - 35.15 - 35.72 Xbb - 2.93 - 2.19 Xcc 38.08 37.91 |Xab| 54.24 53.11   RSD 0.49 (1.1 %) 0.49 (1.1 %)   Xxx 37.54 36.74 Xyy 38.08 37.91 Xzz - 75.62 - 74.65 ETA 0.0071 0.0156 Øz,a 36.73 36.24 Øa,CCl 36.47 36.74 Øz,CCl   0.26   0.50
	Table 2.  37Cl nqcc's in SiH3CH2Cl (MHz).  Calculation was made on rs and ropt* molecular structures.     Calc / rs Calc / ropt* Expt. [1]     Xaa - 28.03 - 28.48 Xbb - 1.98 - 1.40 Xcc 30.01 29.88 |Xab| 42.65 41.75   RSD 0.44 (1.1 %) 0.44 (1.1 %)   Xxx 29.59 28.96 Xyy 30.01 29.88 Xzz - 59.60 - 58.83 ETA 0.0071 0.0156 Øz,a 36.51 36.01 Øa,CCl 36.25 36.51 Øz,CCl   0.26   0.50
	Table 3.  SiH3CH2Cl.  Heavy atom structure parameters, rs and ropt* (Å and degrees).  Complete structures are given here in Z-matrix format.     rs   ropt* SiC 1.889 1.8916 CCl 1.788 1.7904 SiCCl 109.3 109.01
	[1] R.H.Schwendeman and G.D.Jacobs, J.Chem.Phys. 36,1251(1962).
	CH3Cl		CH3CH2Cl		SiH3CH2Br		SiH2ClCH3
	Table of Contents
	Molecules/Chlorine
						SiH3CH2Cl.html
						Last Modified 7 March 2009