SiH2I-CH3
		Chlorine
	Nuclear Quadrupole Coupling Constants
		in Methylsilyliodide
	Calculation was made of the I nqcc tensor in SiH2I-CH3 on the substitution structure of Hayashi et al. [1].  These calculated nqcc's are compared with experimental values [2] in 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.  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.
	RMS is the root mean square difference between calculated and experimental diagonal nqcc's (percent of average of magnitudes of experimental nqcc's).  RSD is the calibration residual standard deviation for the B1LYP/6-311G(df,p) 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.  Iodine nqcc's in SiH2I-CH3 (MHz).  Calculation was made on rs structure [1].      Calc.  Expt. [2]     127I Xaa - 1025.6 - 1012.65(43) Xbb   427.2   425.35 * Xcc   598.3   587.30 * |Xab|   484.4   478.29(84)   RMS   9.9 (1.46 %) RSD 15.2 (1.23 %)   Xxx   574.0 Xyy   598.3 Xzz - 1172.3 ETA 0.0208 Øz,a 16.85 Øa,SiI 16.10 Øz,SiI   0.75
	* Calculated here from experimental Xaa and Xbb - Xcc = -161.96(37) MHz.
	Table 2.  SiH2I-CH3.  Heavy atom structure parameters, rs [1] (Å and degrees).  Complete structure is given here in Z-matrix format.      rs CSi 1.857(3) SiI 2.444(2) CSiI 109.54(18)
	[1] M.Hayashi, M.Fujitake, and K.Kishioka, J.Mol.Spectrosc. 135,305(1989).
	[2] M.Fujitake, J.Nakagawa, and M.Hayashi, J.Mol.Spectrosc. 119,367(1986).
	(CH3)3SiI		CH3CH2I		SiH3CH2Br		SiH2ClCH3
	Table of Contents
	Molecules/Iodine
						SiH2ICH3.html
						Last Modified 26 March 2009