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.   (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




z,a
22.49

22.88




a,GeC
26.71

26.74




z,GeC
  4.21

  3.86














 








 









 



Table 2. n-Butylgermane: MP2/6-311+G(2d) and MP2(full)/6-311+G(2d) structure parameters ( 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





 









 









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Molecules/Germanium




 








 













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Last Modified 10 Dec 2017