CF3(CF2)6CF2CN


 
 
 


Nitrogen


Nuclear Quadrupole Coupling Constants

in n-Perfluorooctyl Cyanide transoid


 







 
 
Calculation of the nitrogen nqcc's in n-perfluorooctyl cyanide, transoid was made on structures given by B3P86/6-31G(2d) optimization (ropt), and on this same structure but with empirically derived equilibrium CF, C-C, and CN bond lengths (~ re).  These calculated nqcc's are given in Table 1.  Structure parameters are given in Table 2, rotational constants and dipole moments in Table 3.
 
In Table 1, subscripts a,b,c refer to principal axes of the inertia tensor; subscripts x,y,z to principal axes of the nqcc tensor.  Øz,CN (degrees) is the angle between the principal z-axis of the nqcc tensor and the CN bond axis.  ETA = (Xxx - Xyy)/Xzz.
RSD is the calibration residual standard deviation of the B3PW91/6-311+G(df,pd) model for calculation of the nitrogen nqcc's, which may be taken as an estimate of the uncertainty in the calculated nqcc's (unertainties in the structures not-with-standing).
 
 
 
   





Table 1.  14N nqcc's in n-perfluorooctyl cyanide, transoid (MHz).  Calculation was made on ropt and ~ re structures
   





 ropt  ~ re Expt.
   




Xaa - 2.210
Xbb 0.660
Xcc 1.550
|Xab| 2.870 *
|Xac| 1.872
|Xbc| 1.169
 
RSD 0.030 (1.3 %)
 
Xxx 2.322
Xyy 2.434
Xzz - 4.756
ETA 0.0237
Øz,CN
 

 
* The algebraic sign of the product XabXacXbc is negative.
 
 
Table 2.  n-Perfluorooctyl Cyanide, transoid.  Selected structure parameters, ropt and ~ re (Å and degrees).   Complete structures are given here in Z-matrix format.
 

  ropt   ~ re
C(1)C(2) 1.5472
C(2)C(3) 1.5507
C(3)C(4) 1.5543
C(4)C(5) 1.5550
C(5)C(6) 1.5552
C(6)C(7) 1.5535
C(7)C(8) 1.5522
C(8)C(9) 1.4788
C(9)N 1.1534
C(1)C(2)C(3) 113.88
C(2)C(3)C(4) 112.87
C(3)C(4)C(5) 112.74
C(4)C(5)C(6) 112.70
C(5)C(6)C(7) 112.59
C(6)C(7)C(8) 113.68
C(7)C(8)C(9) 110.10
C(8)C(9)N 179.47
C(1)C(2)C(3)C(4) 163.22
C(2)C(3)C(4)C(5) 161.87
C(3)C(4)C(5)C(6) 161.81
C(4)C(5)C(6)C(7) 161.75
C(5)C(6)C(7)C(8) 162.48
C(6)C(7)C(8)C(9) 168.88
C(7)C(8)C(9)N   61.19

 
 
Table 3.  n-Perfluorooctyl Cyanide, transoid.  Rotational Constants (MHz).
 ropt  ~ re  Expt.
A 599.4
B   91.5
C   90.7
 
a| 1.28
b| 0.62
c| 0.49

 
 
Note:  Etransoid < EGA by 0.34 kJ/mol as calculated at the B3PW91/6-311+G(df) level of theory on the B3P86/6-31G(2d) opt structures.
 
 
n-Perfluorooctyl Cyanide GA n-Perfluorobutyl Cyanide transoid
n-Perfluoropentyl Cyanide transoid n-Perfluorohexyl Cyanide transoid
 

 








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Molecules/Nitrogen



 

 













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Last Modified 23 June 2010