C3H5-GeH2CH3

















 





 
























Germanium

Nuclear Quadrupole Coupling Constants

in Cyclopropylmethylgermane

 








 








 








73Ge nqcc's in cyclopropylmethylgermane were determined by Murray 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.

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 Cyclopropylmethylgermane (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
6.61
7.56
8.134(8)

Xbb
0.16
0.06
 -
 0.221(17)

Xcc -
 6.77
 -
 7.62
 -
 7.914(17)

Xab -
 2.72
 -
 2.77



Xac -
 2.79
 -
 2.41



Xbc -
 1.91
 -
 1.69



 







RMS
1.12 (21. %)
0.40 (7.5 %)



RSD
0.96 (1.1 %)
0.96 (1.1 %)



 







Xxx
0.18
 -
 0.14



Xyy -
 8.06
 -
 8.53



Xzz
7.88
8.67



ETA
1.05
0.97



 








 








 








 



Table 2. Cyclopropylmethylgermane: MP2/6-311+G(2d) and MP2(full)/6-311+G(2d) structure parameters (Å and degrees).
 









 Ge
 C,1,B1
 H,2,B2,1,A1
 C,2,B3,1,A2,3,D1,0
 C,4,B4,2,A3,1,D2,0
 C,1,B5,2,A4,4,D3,0
 H,4,B6,2,A5,1,D4,0
 H,4,B7,2,A6,1,D5,0
 H,5,B8,4,A7,2,D6,0
 H,5,B9,4,A8,2,D7,0
 H,1,B10,2,A9,4,D8,0
 H,1,B11,2,A10,4,D9,0
 H,6,B12,1,A11,2,D10,0
 H,6,B13,1,A12,2,D11,0
 H,6,B14,1,A13,2,D12,0






MP2/6-311+G(2d) MP2(full)/6-311+G(2d)






 B1=1.94226037
 B2=1.08580276
 B3=1.51448939
 B4=1.49912028
 B5=1.95889941
 B6=1.08296387
 B7=1.08206288
 B8=1.08327173
 B9=1.08207515
 B10=1.55108614
 B11=1.54916961
 B12=1.09081895
 B13=1.09060884
 B14=1.09086014
 A1=116.33219987
 A2=120.31746403
 A3=60.39825669
 A4=111.00040679
 A5=118.18694272
 A6=117.59139157
 A7=117.73322591
 A8=117.89738417
 A9=106.71658306
 A10=110.47241458
 A11=111.31820518
 A12=110.7286376
 A13=110.8192757
 D1=145.89888705
 D2=108.441167
 D3=-152.45165187
 D4=0.73940203
 D5=-143.55124185
 D6=-108.40047819
 D7=107.67417719
 D8=-32.43903809
 D9=85.61415726
 D10=178.16671932
 D11=57.92923481
 D12=-61.83644045
  B1=1.92825291
 B2=1.08478186
 B3=1.51057709
 B4=1.49705852
 B5=1.94661562
 B6=1.08220076
 B7=1.08134232
 B8=1.08253418
 B9=1.08134862
 B10=1.5421961
 B11=1.54031252
 B12=1.08978162
 B13=1.0896796
 B14=1.08992737
 A1=116.31474729
 A2=120.29357812
 A3=60.36658984
 A4=110.92648792
 A5=118.18454417
 A6=117.62853667
 A7=117.72725668
 A8=117.89084235
 A9=106.69802809
 A10=110.54750779
 A11=111.42081773
 A12=110.69975039
 A13=110.76206474
 D1=145.9900796
 D2=108.31374489
 D3=-152.29338229
 D4=0.6245828
 D5=-143.71734559
 D6=-108.38290821
 D7=107.72282378
 D8=-32.27271281
 D9=85.72311986
 D10=178.10602706
 D11=57.81709006
 D12=-61.86896441
 





 








 



Table 3.  Cyclopropylmethylgermane: 74Ge Rotational Constants (MHz)






     MP2/
6-311+G(2d) 		 MP2(full)/
6-311+G(2d) 		  Expt. [1]






A     7197.
    7247.
7208.0672(7)

B     1898.
    1921.
1926.4530(3)

C     1659.
    1679.
1681.1335(2)


 








 








[1] J.M.Murray, M.M.Serafin, A.L.Steber, S.A.Peebles, R.A.Peebles, C.J.Wurrey, J.R.Durig, G.A.Guirgis, J.Mol.Struct. 981,54(2010).

 








 








CH3GeH3
 n-Butlylgermane




 








 








Table of Contents




Molecules/Germanium




 








 













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Last Modified 8 Dec 2017