CH3CH2CH2CH2GeH3
	Germanium
	Nuclear Quadrupole Coupling Constants
	in n-Butylgermane
	73Ge nqcc's in n-butylgermane, Cs were determined by LaPlante et al. [1].
	Calculation of the nqcc's was made here on molecular structures derived by MP2/6-311+G(2d) and MP2(full)/6-311+G(2d) optimization.  Calculated and experimental nqcc's are compared in Table 1. Structure parameters are given in Table 2, rotational constants in Table 3.
	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.  ETA = (Xxx - Xyy)/Xzz.   Ø (degrees) is the angle between its subscripted parameters.
	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 of the B3PW91/6-311G(2d) model for calculation of the efg's/nqcc's.
	Table 1. 73Ge nqcc's in n-Butylgermane (MHz).  Calculation was made on ropt structures given by (1) MP2/6-311+G(2d) and (1) MP2(full)/6-311+G(2d) optimization.     Calc. (1) Calc. (2) Expt. [1]     Xaa 4.74 5.33 5.359(14) Xbb - 1.69 - 1.88 - 2.035(22) Xcc - 3.05 - 3.45 - 3.323(22) |Xab| 3.22 3.70   RMS 0.44 (12. %) 0.12 (3.3 %) RSD 0.96 (1.1 %) 0.96 (1.1 %)   Xxx - 3.02 - 3.44 Xyy - 3.05 - 3.45 Xzz 6.08 6.89 ETA 0.0041 0.0016 Øz,a 22.49 22.88 Øa,GeC 26.71 26.74 Øz,GeC   4.21   3.86
	Table 2. n-Butylgermane: MP2/6-311+G(2d) and MP2(full)/6-311+G(2d) structure parameters (Å and degrees).    C  C,1,B1  C,2,B2,1,A1  C,3,B3,2,A2,1,D1,0  Ge,4,B4,3,A3,2,D2,0  H,1,B5,2,A4,3,D3,0  H,1,B6,2,A5,3,D4,0  H,1,B7,2,A6,3,D5,0  H,2,B8,1,A7,3,D6,0  H,2,B9,1,A8,3,D7,0  H,3,B10,2,A9,1,D8,0  H,3,B11,2,A10,1,D9,0  H,4,B12,3,A11,2,D10,0  H,4,B13,3,A12,2,D11,0  H,5,B14,4,A13,3,D12,0  H,5,B15,4,A14,3,D13,0  H,5,B16,4,A15,3,D14,0 MP2/6-311+G(2d) MP2(full)/6-311+G(2d)  B1=1.52152044  B2=1.52316389  B3=1.52619248  B4=1.96386034  B5=1.09137101  B6=1.09222796  B7=1.09222796  B8=1.09538922  B9=1.09538922  B10=1.09684865  B11=1.09684865  B12=1.09525484  B13=1.09525484  B14=1.54521816  B15=1.54451406  B16=1.54521816  A1=112.60661249  A2=113.03266359  A3=113.2926298  A4=112.00818601  A5=111.309074  A6=111.309074  A7=109.94523622  A8=109.94523622  A9=109.06879216  A10=109.06879216  A11=110.36465365  A12=110.36465365  A13=109.72388408  A14=111.05654746  A15=109.72388408  D1=180.  D2=180.  D3=180.  D4=-59.76770457  D5=59.76770457  D6=121.99581385  D7=-121.99581385  D8=-57.37055762  D9=57.37055762  D10=-58.34168664  D11=58.34168664  D12=59.52007965  D13=180.  D14=-59.52007965  B1=1.51907777  B2=1.52049145  B3=1.52282158  B4=1.95049695  B5=1.09059808  B6=1.0914575  B7=1.0914575  B8=1.09460644  B9=1.09460644  B10=1.09602924  B11=1.09602924  B12=1.09425558  B13=1.09425558  B14=1.5362818  B15=1.53554999  B16=1.5362818  A1=112.61659537  A2=113.01484501  A3=113.32068475  A4=112.0378402  A5=111.32556375  A6=111.32556375  A7=109.94558979  A8=109.94558979  A9=109.09385239  A10=109.09385239  A11=110.38794727  A12=110.38794727  A13=109.78250343  A14=111.09411398  A15=109.78250343  D1=180.  D2=180.  D3=180.  D4=-59.76227538  D5=59.76227538  D6=122.01987808  D7=-122.01987808  D8=-57.35807444  D9=57.35807444  D10=-58.33343288  D11=58.33343288  D12=59.53632757  D13=180.  D14=-59.53632757
	Table 3.  n-Butylgermane: 73Ge Rotational Constants (MHz)      MP2/ 6-311+G(2d)  MP2(full)/ 6-311+G(2d)     Expt. [1] A     13451.    13542. 13380.61(13) B         895.        901.     896.95645(29) C         866.        872.     867.77918(26)
	[1] A.J.LaPlante, H.D.Stidham, S.A.Peebles, R.A.Peebles, C.J.Wurrey, G.A.Guirgis, J.Mol.Struct. 985,5(2011).
	CH3GeH3		Cyclopropylmethylgermane
	Table of Contents
	Molecules/Germanium
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						Last Modified 10 Dec 2017