CH3-GeCl3
		Chlorine
	Nuclear Quadrupole Coupling Constants
	in Methyltrichlorogermane
	Substitution structure parameters for GeCl bond length and CGeCl angle in methyltrichlorogermane were determined by Durig et al. [1].  Calculation of the chlorine nqcc's was made on a molecular structure given by MP2/6-311+G(3df,3pd) partial optimization with GeCl and CGeCl held fixed at the substitution values.  These calculated nqcc's are given in Table 1.  Structure parameters and atomic coordinates are given in Tables 2 and 3, respectively.
	In Table 1, Xuu is the component of the nqcc tensor along the threefold symmetry axis.  Corresponding to the atomic coordinates given below in Table 3, Xvv and Xww are the components along the v- and w- axes for the Cl atom in the uv-plane.  Subscripts x,y,z refer to the principal axes of the nqcc tensor.  The y-axis is chosen coincident with the w-axis.  Ø (degrees) is the angle between its subscripted parameters.  ETA = (Xxx - Xyy)/Xzz.
	RSD is the residual standard deviation of calibration of the B1LYP/TZV(3df,2p) model for calculation of the nqcc's.
	Table 1.  Chlorine nqcc's in CH374Ge35Cl3 (MHz).     Calc. Expt.   35Cl Xuu 22.70 Xvv - 45.95   Xww 23.24 Xuv 12.69   RSD 0.49 (1.1 %)   Xxx 24.97 Xyy 23.24 Xzz - 48.22 ETA - 0.0359 Øz,u 79.86 Øu,CCl 74.00 Øz,CCl   5.86
	The pyramid formed by the z-principal axes of the three Cl nqcc tensors is somewhat 'flatter' than the molecular pyramid.  This is typical of the pyramidal trichlorides.
	Table 2.  CH3GeCl3  Molecular structure parameters, rs [1] and ropt (Å and degrees). ropt(CGe) 1.9350 rs(GeCl) 2.135(6) rs(CGeCl) 106.0(7) ropt(CH) 1.0875 ropt(GeCH) 109.22
	Table 3.  CH374Ge35Cl3 Atomic coordinates (More figures are shown than are significant).     u (Å)   v (Å)   w (Å) Cl - 0.425559 2.052294 0.0 Cl - 0.425559 - 1.026147 ± 1.777338 Ge 0.162927 0.0 0.0 C 2.097898 0.0 0.0 H 2.455935 - 1.026882 0.0 H 2.455935 0.513441 ± 0.889306
	[1] J.R.Durig, P.J.Cooper, and Y.S.Li, J.Mol.Spectrosc. 57,169(1975).
	CFCl3		SiHCl3		CF3-CCl3		OPCl3
	NCl3		PCl3		AsCl3		SPCl3
	CH3Cl		CH2Cl2		CHCl3		CH3CH2Cl
	CH3CCl3		GeHCl3
	Table of Contents
	Molecules/Chlorine
						CH3GeCl3.html
						Posted 24 Dec 2013