C10H7CN



 



















 






Nitrogen


Nuclear Quadrupole Coupling Constants


in 2-Cyanonaphthalene


 








 








 

 





Calculation was made here of the nitrogen nqcc tensor in 2-cyanonaphthalene on an ab initio structure given by B3P86/6-31G(3d,3p) optimization.  These nqcc's are compared in Table 1 with the experimental nqcc's of McNaughton et al. [2].  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, subscripts x,y,z to the principal axes of the nqcc tensor.  RMS is the root mean square difference between calculated and experimental nqcc's (percentage of the average of the magnitudes of the experimental nqcc's).  RSD is the calibration residual standard deviation of the B3PW91/6-311+G(df,pd) model for calculation of nitrogen efg's/nqcc's.  ETA = (Xxx - Xyy)/Xzz.  Ø (degrees) is angle between its subscripted parameters.

 








 








   






Table 1.  Nitrogen nqcc's in 2-Cyanonaphthalene (MHz).  Calculation was made on the B3P86/6-31G(3d,3p) ropt structure.
   









Calc
  Expt. [1]
   






14N Xaa -
 3.786
 -
 3.79189(170)


Xbb
1.880
1.8628(23) *


Xcc
1.907
1.9289(23) *


Xab
1.634
 -
 1.592(44)

 







RMS
0.016 (0.63 %)




RSD
0.030 (1.3 %)



 







Xxx
1.907
1.9289(22)


Xyy
2.316
2.280(22)


Xzz -
 4.224
 -
 4.209(22)


ETA
0.097
0.0834


Øa,CN
14.99




Øa,z
14.84




Øz,CN
  0.15












 







* Calculated here from expt Xaa and Xbb - Xcc = -0.0662(42) MHz

 







 




Table 2.  2-Cyanonaphthalene.  Selected structure parameters, ropt (Å and degrees).  Complete structure is given here in Z-matrix format.
 


C(18)N 1.1584
C(1)C(18) 1.4279
C(2)C(1) 1.3796
C(6)C(1) 1.4196
C(1)C(18)N 179.72
C(2)C(1)C(18) 120.03
C(6)C(1)C(18) 119.57



 








 













Table 3.  2-Cyanonaphthalene.  Rotational constants (MHz), ropt = B3P86/6-31G(3d,3p) optimization.
 





ropt   Expt [1]






A 2723. 2707.009944(102)

B   609.
   606.0955051(134)

C   498.
   495.2935210(104)

 

























[1] D.McNaughton, M.K.Jahn, M.J.Travers, D.Wachsmuth, P.D.Godfrey, and J.-U.Grabow, MNRAS 476,5268(2018).

 








 








Benzonitrile9-Cyanoanthracene
 1-Cyanonaphthalene 9-Cyanophenanthrene

 








 








Table of Contents




Molecules/Nitrogen




 








 













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Last Modified 26 May 2019