GeH3CH2Cl
		Chlorine
	Nuclear Quadrupole Coupling Constants
	in Chloromethylgermane
	Calculation of the chlorine nqcc's in chloromethylgermane was made on a structure derived by MP2/aug-cc-pVTZ(G03) optimization (ropt), and on this same structure but with empirically corrected CCl bond length (ropt*).  These calculated nqcc's are compared with experimental values [1] in Tables 1 and 2.  Structure parameters are given in Table 3, rotational constants in Table 4.
	In Tables 1 and 2, 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 (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 efg's/nqcc's.
	Table 1.  35Cl nqcc's in 74GeH3-CH2Cl (MHz).  Calculation was made on the ropt and ropt* structures.     Calc /ropt  Calc /ropt* Expt [1]     Xaa - 30.34 - 30.28 - 29.7(4) Xbb - 7.35 - 7.41 - 7.65** Xcc 37.69 37.64 37.35** |Xab| 54.49 54.42   RMS 0.45 (1.8 %) 0.37 (1.5 %) RSD 0.49 (1.1 %) 0.49 (1.1 %)   Xxx 36.85 36.79 Xyy 37,69 37.64 Xzz - 74.54 - 74.43 ETA 0.0113 0.0114 Øz,a 39.04 39.08 Øa,CCl 39.44 39.48 Øz,CCl   0.40   0.40
	** Calculated here from experimental Xaa and Xbb - Xcc = -45.0(4) MHz.
	Table 2.  37Cl nqcc's in 74GeH3-CH2Cl (MHz).  Calculation was made on the ropt and ropt* structures.     Calc /ropt  Calc /ropt* Expt [1]     Xaa - 24.24 - 24.15 - 23.5(6) Xbb - 5.46 - 5.51 - 5.75** Xcc 29.71 29.66 29.25** |Xab| 42.88 42.82   RMS 0.53 (2.7 %) 0.47 (2.4 %) RSD 0.44 (1.1 %) 0.44 (1.1 %)
	** Calculated here from experimental Xaa and Xbb - Xcc = -35.0(4) MHz.
	Table 3.  GeH3CH2Cl.  MP2/aug-cc-pVTZ optimized molecular structure parameters (Å and degrees).  Corrected CCl bond lenght is given in parentheses.    Cl  C,1,B1  Ge,2,B2,1,A1  H,2,B3,1,A2,3,D1,0  H,2,B3,1,A2,3,-D1,0  H,3,B5,2,A4,1,D3,0  H,3,B5,2,A4,1,-D3,0  H,3,B7,2,A6,1,D5,0  B1=1.7898282      (1.7866)  B2=1.94884328  B3=1.08618643  B5=1.51328887  B7=1.51848712  A1=109.76947262  A2=107.30932086  A4=108.55595361  A6=108.7627165  D1=-121.59892295  D3=-60.04976111  D5=180.
	Table 4.  74GeH3CH235Cl.  Rotational Constants (MHz).    ropt   ropt* Expt [1] A 20750. 20776. 20655.77(46) B   2106.   2109.   2086.54(4) C   1982.   1985.   1964.04(4)
	[1] J.Nakagawa and M.Hayashi, Bull.Chem.Soc.Jpn. 49(12),3441(1976).
	CH3Cl		CH3CH2Cl		SiH3CH2Cl
	Table of Contents
	Molecules/Chlorine
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						Last Modified 24 Aug 2015