NO2-C6H4-CH3
























 





 









Nitrogen


Nuclear Quadrupole Coupling Constants


in 4-Nitrobenzonitrile


 








 








Calculation was made of the nitrogen nqcc's in 4-nitrobenzonitrile on a molecular structure given by B3P86/6-31G(3d,3p) optimization.  These calculated nqcc's are shown in Tables 1 and 2.  Structure parameters are given in Z-matrix format in Table 3, rotational constants in Table 4.

 








In Tables 1 and 2, 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.  RSD is the calibration residual standard deviation of the (1) B3PW91/6-311+G(df,pd) and (2) B3PW91/6-311+G(d,p) models for calculation of nitrogen efg's/nqcc's.

 








 








 







Table 1. Nitro nitrogen nqcc's in 4-Nitrobenzonitrile (MHz).  Calculation was made on the B3P86/6-31G(3d,3p) optimized structure with the B3PW91/6-311+G(d,p) model.
 










Calc
Expt.
 







14N Xaa -
 1.050




Xbb
0.302




Xcc
0.749












RSD
0.086 (3.8 %)












Xxx
0.302




Xyy
0.749




Xzz -
 1.050




ETA
0.426




Øz,a
0 (sym)












 








 








 







Table 2. Nitrile nitrogen nqcc's in 4-Nitrobenzonitrile (MHz).  Calculation was made on the B3P86/6-31G(3d,3p) optimized structure with the B3PW91/6-311+G(df,pd) model.
 










Calc
Expt.
 







14N Xaa -
 4.369




Xbb
2.240




Xcc
2.129












RSD
0.030 (1.3 %)












Xxx
2.240




Xyy
2.129




Xzz -
 4.369




ETA
0.0254




Øz,a
0 (sym)












 







 



Table 3.  4-Nitrobenzonitrile.  Molecular structure parameters, ropt = B3P86/6-31G(3d,3p) optimization. (Å and degrees).  
 

 C
 C,1,B1
 C,2,B2,1,A1
 C,3,B3,2,A2,1,D1,0
 C,4,B4,3,A3,2,D2,0
 C,1,B5,2,A4,3,D3,0
 H,1,B6,6,A5,5,D4,0
 H,2,B7,1,A6,6,D5,0
 H,4,B8,3,A7,2,D6,0
 H,5,B9,4,A8,3,D7,0
 C,6,B10,1,A9,2,D8,0
 N,11,B11,1,A10,6,D9,0
 N,3,B12,2,A11,1,D10,0
 O,13,B13,3,A12,2,D11,0
 O,13,B14,3,A13,2,D12,0
      Variables:
 B1=1.3848056
 B2=1.38744854
 B3=1.38744854
 B4=1.3848056
 B5=1.39964171
 B6=1.0832315
 B7=1.0821727
 B8=1.0821727
 B9=1.0832315
 B10=1.42886269
 B11=1.15773158
 B12=1.46998538
 B13=1.21843122
 B14=1.21843122
 A1=118.60062787
 A2=122.64969692
 A3=118.60062787
 A4=119.79848248
 A5=119.71636487
 A6=121.88959497
 A7=119.50977716
 A8=120.48515265
 A9=119.72395881
 A10=150.2056223
 A11=118.67515154
 A12=117.39784399
 A13=117.39784399
 D1=0.
 D2=0.
 D3=0.
 D4=180.
 D5=180.
 D6=180.
 D7=180.
 D8=180.
 D9=180.
 D10=180.
 D11=180.
 D12=0.


 













Table 4.  2-Nitrobenzonitrile.  Rotational constants (MHz).  Calc = B3P86/6-31G(3d,3p) opt
 



 
     Calc.
    Expt.






A      3981.


B        597.


C        519.



 








 








[1] J.B.Graneek, W.C.Bailey, and M.Schnell, PCCP 20,22210(2018).

 








J.B.Graneek and M.Schnell, Abstract ML04, 73rd ISMS, Champaign-Urbana, Illinois, 2018.

 








 








3-Nitrobenzonitrile
 2-Nitrobenzonitrile
 Benzonitrile
 Nitrobenzene

 








 








Table of Contents




Molecules/Nirogen




 








 













4NO2C6H4CN.html






Last Modified 31 Aug 2018