HGeCl


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Chlorine and Germanium


Nuclear Quadrupole Coupling Constants


in Chlorogermylene


 








 








 








Calculations of 35Cl and 73Ge nqcc's in HGeCl were made on an ro structure derived by Lin et al. [1], and on an rez structure derived by Tackett et al. [2].  These are compared with the (limited) experimental results [1] in Tables 1 - 3.

In Tables 1 - 3, subscripts a,b,c refer to the principal axes of the inertia tensor.   Subscripts x,y,z refer to the principal axes of the nqcc tensor.  The y-axis is chosen coincident with the c-axis.  (degrees) is the angle between its subscripted parameters.  ETA = (Xxx - Xyy)/Xzz.

RSD is the residual standard deviation of calibration of the computational model for calculation of the nqcc's.

 








 








   








Table 1.  35Cl nqcc's in H73GeCl (MHz).  Calculation was made on the ro [1] and rez [2] structures.

 









Calc/ro 
Calc/rez
Expt. [1]










Xaa - 29.66 - 29.48 -
30.45(2)

Xbb
30.67
30.91



Xcc
- 1.00
- 1.43



|Xab|
  0.79
  0.18



 








RSD
0.49 (1.1 %)
0.49 (1.1 %)



 








Xxx
30.68
30.91



Xyy
- 1.00
- 1.43



Xzz - 29.67 - 29.48



ETA - 1.068 - 1.097



z,a
0.75
0.17



a,GeCl
0.70
0.67



z,GeCl
1.45
0.84



 









 








 








   








Table 2.  73Ge nqcc's in HGe35Cl (MHz).  Calculation was made on the ro [1] structure.
   









Calc. [a] B3P86/6-311G(2d) model.


Calc. [b] B3PW91 /6-311G(2d) model.

 









Calc. [a]

Calc. [b]
Expt. [1]
   








Xaa
  11.57
  12.18
13.24(3)

Xbb
182.91
182.28



Xcc - 194.49 - 194.46



|Xab|
  38.38
  38.63



 







RSD
0.95 (1.1 %) 0.96 (1.1 %)


 







Xxx
    3.37
    3.82



Xyy
191.12
190.64



Xzz - 194.49 - 194.46



ETA
0.965
0.961



x,a
12.06
12.21



a,GeCl
  0.70
  0.70



x,GeCl
12.77
12.92



 








 








 








   








Table 3.  73Ge nqcc's in HGe35Cl (MHz).  Calculation was made on the rez [2] structure.
   









Calc. [a] B3P86/6-311G(2d) model.


Calc. [b] B3PW91 /6-311G(2d) model.

 









Calc. [a]

Calc. [b]
Expt. [1]
   








Xaa
  12.44
  13.04
13.24(3)

Xbb
183.12
182.50



Xcc - 195.56 - 195.55



|Xab|
  41.63
  41.86



 







RSD
0.95 (1.1 %) 0.96 (1.1 %)


 







Xxx
    2.82
    3.27



Xyy
192.73
192.28



Xzz - 195.56 - 195.55



ETA
0.971
0.967



x,a
13.00
13.14



a,GeCl
  0.67
  0.67



x,GeCl
13.67
13.82



 








 








 








HGeCl Molecular Structure, ro [1] HGe = 1.594(2)





GeCl = 2.1763(3)





HGeCl = 95.3(2)o

 








HGeCl Molecular Structure, rez [2] HGe = 1.586(2)





GeCl = 2.171(2)





HGeCl = 93.9o

 








 








[1] W.Lin, L.Kang, and S.E.Novick, J.Mol. Spectrosc. 230,93(2005).

[2] B.S.Tackett, D.J.Clouthier, K.L.Pacheco, and G.A.Schick, J.Chem.Phys. 124,124320(2006).

 








 








HCCl HSiCl HGeBr HSiBr

 








 








Table of Contents




Molecules/Chlorine




Molecules/Germanium




 








 













HGeCl.html






Last Modified 1 Nov 2012