CH3SiCl2CH3
		Chlorine
	Nuclear Quadrupole Coupling Constants
		in Dimethyldichlorosilane
	In Table 1, 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 for the B1LYP/TZV(3df,2p) model for calculation of the chlorine nqcc's.
	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 plane.  Ø (degrees) is the angle between its subscripted parameters.  ETA = (Xxx - Xyy)/Xzz.
	Table 1. Chlorine nqcc's in CH3SiCl2CH3 (MHz).     Calc. Expt. [1]     35Cl Xaa - 18.80 - 19.6(3) Xbb - 0.63 - 3.7(14) Xcc 19.44 23.3(14) Xab ± 25.99   RMS 2.9 (18 %) RSD 0.49 (1.1 %)   Xxx 17.81 Xyy 19.44 Xzz - 37.25 ETA 0.044 Øz,b 54.6 Øb,CCl 53.6 Øz,CCl   1.0     37Cl Xaa - 14.82 Xbb - 0.50 Xcc 15.32 Xab ± 20.48
	The angle between the two z-axes is 2.0o larger than the ClSiCl angle.  This is typical of  the XCl2 dichloride moiety.
	Table 2.  Molecular structure parameters, ro [1] (Å and degrees).  CH and HCH are assumed values. SiC 1.845 SiCl 2.055 CH 1.095 CSiC 114.7 ClSiCl 107.2 HCH 109.5
	[1] M.Nakata, H.Takeo, and C.Matsumura, J.Mol.Spectrosc. 82,117(1980).
	SiH3Cl		SiHCl3		SiCl2		(CH3)3SiCl
	SiCl		2,2-Dichloropropane
	Table of Contents
	Molecules/Chlorine
						CH3SiCl2CH3.html
						Last Modified 4 June 2003