CH3SiHClCH3
		Chlorine
	Nuclear Quadrupole Coupling Constants
		in Chlorodimethylsilane
	Calculation of the chlorine nqcc's in chlorodimethylsilane was made on the heavy atom substitution structure of Kawashima [1] (with the hydrogen geometry calculated here by MP2/6-31G(d,p) optimization).  These are compared with the experimental nqcc's [1] in Table 1.  Structure parameters are given in Table 2.
	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 b-axis, these are perpendicular to the molecular symmetry plane.  Ø (degrees) is the angle between its subscripted parameters.  ETA = (Xxx - Xyy)/Xzz.
	Table 1. Chlorine nqcc's in CH3SiHClCH3 (MHz).     Calc. Expt. [1]     35Cl Xaa - 33.00 - 32.4561(50) Xbb 18.42 18.061(8) Xcc 14.58 14.395(8) |Xac| 13.39   RMS 0.39 (1.8 %) RSD 0.49 (1.1 %)   Xxx 18.09 Xyy 18.42 Xzz - 36.51 ETA 0.009 Øz,a 14.69 Øa,SiCl 14.02 Øz,SiCl   0.67     37Cl Xaa - 26.05 - 25.619(7) Xbb 14.52 14.226(19) Xcc 11.54 11.393(19) |Xac| 10.47   RMS 0.31 (1.8 %) RSD 0.44 (1.1 %)
	Table 2.  Heavy atom molecular structure parameters, rs [1] (Å and degrees).  The complete structure is given here in Z-matrix format. SiCl 2.0604(10) SiC 1.8542(10) ClSiC 108.43(20) CSiC 112.32(15)
	[1] Y.Kawashima, J.Mol.Struct. 563-564,227(2001).
	SiH3Cl		SiHCl3		SiCl2
	CH3SiCl2CH3		(CH3)3SiCl		SiCl
	Table of Contents
	Molecules/Chlorine
						CH32SiHCl.html
						Last Modified 14 March 2006