(CH3)2GeCl2
		Chlorine
	Nuclear Quadrupole Coupling Constants
	in Dichlorodimethylgermane
	A heavy atom ro structure with the methyl group geometry given by B3LYP/6-311++G(d,p) optimization was determined by Ottaviani et al. [1].  Calculation was made here of the Cl nqcc's on this structure.  These are given in Tables 1 - 3.  Structure parameters are given in Table 4.
	In Tables 1 - 3, 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,3p) 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 (CH3)274Ge35Cl2 (MHz).  Calculation was made on the ro/ropt structure.     Calc. Expt.     35Cl Xaa - 21.46 Xbb - 1.04 Xcc 22.50 |Xab| 29.78   RSD 0.49 (1.1 %)   Xxx 20.23 Xyy 22.50 Xzz - 42.73 ETA 0.053 Øz,a 35.54 Øa,GeCl 36.65 Øz,GeCl   1.11
	Table 2.  Chlorine nqcc's in (CH3)274Ge35Cl37Cl (MHz).  Calculation was made on the ro/ropt structure.     Calc. Expt.     35Cl Xaa - 19.14 Xbb - 3.35 Xcc 22.50 |Xab| 30.47   RSD 0.49 (1.1 %)   37Cl Xaa - 18.69 Xbb   0.96 Xcc 17.73 |Xab| 22.78   RSD 0.44 (1.1 %)
	Table 3.  37Cl nqcc's in (CH3)274Ge37Cl2 (MHz).  Calculation was made on the ro/ropt structure.     Calc. Expt.     37Cl Xaa - 16.91 Xbb - 0.82 Xcc 17.73 |Xab| 23.67   RSD 0.44 (1.1 %)   Xxx 15.94 Xyy 17.73 Xzz - 33.67 ETA 0.053 Øz,a 35.54 Øa,GeCl 36.65 Øz,GeCl   1.11
	The ro/ropt structure was determined here by B3LYP/6-311++G(d,p) partial optimization with the heavy atom ro parameters held fixed.  This structure is given here in Z-matrix format.
	Table 4.  Dichlorodimethylgermane.  Heavy atom structure parameters, ro (Å and degrees).   GeCl 2.141(12) GeC 1.930(17) ClGeCl 106.7(16) CGeC 117.0(8)
	[1] P.Ottaviani, W.Caminati, M.Schnell, J.-U.Grabow, Inorganica Chimica Acta 360,1240(2007).
	GeH3Cl		(CH3)3GeCl		GeCl2		(CH3)2SiHCl
	SiH3Cl		(CH3)3SiCl		SiCl2		(CH3)2SiCl2
	Table of Contents
	Molecules/Chlorine
						CH32GeCl2.html
						Last Modified 7 Nov 2007