C14H9CN




 



















 






Nitrogen


Nuclear Quadrupole Coupling Constants


in 9-Cyanoanthracene


 








 








 


 





Calculation was made here of the nitrogen nqcc tensor in 9-cyanoanthracene on an ab initio structure given by B3P86/6-31G(3d,3p) optimization.  These are compared in Table 1 with the experimental nqcc's of Ohshima et al. [1] and McNaughton et al. [2].  Structure parameters are given in Table 2, rotational constants and dipole moments 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.

 








 








   








Table 1. 14N nqcc's in 9-Cyanoanthracene (MHz).  Calculation was made on the B3P86/6-31G(3d,3p) ropt structure.
   










Calc.
Expt. [1]

Expt. [2]
   








Xaa, yy

2.373

2.299(3)
2.3045(32)


Xbb, zz
-
4.180
-
4.191(4) - 4.1902(17)


Xcc, xx

1.807

1.893(4)
1.8856(17)


 







RMS



0.066 (2.4 %)
0.060 (2.2 %)

RSD

0.030 (1.3 %)





 








 








 







 




Table 2.  9-Cyanoanthracene.  Selected structure parameters, ropt ( and degrees).  Complete structure is given here in Z-matrix format.
 


C(21)N 1.1596
C(8)C(21) 1.4243
C(4)C(8) 1.4097
C(9)C(8) 1.4097
C(8)C(21)N 180.00
C(4)C(8)C(9) 121.69






 








 













Table 3.  9-Cyanoanthracene.  Rotational constants (MHz) and dipole moments (D).
 





Calc   Expt [1]    Expt [2]






A 990.4 985.85314(16)985.8526447(95)

B 453.8 451.20495(11)451.2051876(206)

C 311.2 309.61252(11)309.6126249(178)

 



|b|  4.75  4.406(7)























[1] Y.Ohshima, R.Kanya, Y.Sumiyoshi, and Y.Endo, J.Mol.Spectrosc. 223,148(2004).


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


 








 









Benzonitrile1-Cyanonaphthalene
2-Cyanonaphthalene 9-Cyanophenanthrene


 








 








Table of Contents




Molecules/Nitrogen




 








 













9CNAnthracene.html






Last Modified 26 May 2019