NO2-C6H4-CH3
























 





 









Nitrogen


Nuclear Quadrupole Coupling Constants


in 2-Nitrobenzonitrile


 








 








Calculation was made of the nitrogen nqcc's in 2-nitrobenzonitrile on a molecular structure given by B3P86/6-31G(3d,3p) optimization.  These calculated nqcc's are compared with the experimental values of Graneek and Schnell [1] 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.  RMS is the root mean square difference between calculated and experimental nqcc's (percent of the average experimental value).  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 2-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. [1]
 







14N Xaa -
 0.805
 - 0.779(1)


Xbb
0.140
0.155(3)


Xcc
0.665
0.624(3)


Xab -
 0.357












RMS
0.029 (5.7 %)




RSD
0.086 (3.8 %)












Xxx
0.259




Xyy
0.665




Xzz -
 0.924




ETA
0.439




Øz,a -
 18.53




Øa,bi *
 -
 19.85




Øz,bi *
  1.32












 








* bi is bisector of ONO angle.

 








 








 







Table 2. Nitrile nitrogen nqcc's in 2-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. [1]
 







14N Xaa -
 0.367
 - 0.401(1)


Xbb -
 2.120
 -
 1.898(2)


Xcc
2.487
2.299(2)


Xab
2.957












RMS
0.169 (11. %)




RSD
0.030 (1.3 %)












Xxx
1.841




Xyy
2.487




Xzz -
 4.328




ETA
0.149




Øz,a
53.26




Øa,CN
54.99




Øz,CN
  1.73












 







 



Table 3.  2-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,3,B8,2,A7,1,D6,0
 H,4,B9,3,A8,2,D7,0
 C,5,B10,4,A9,3,D8,0
 N,11,B11,6,A10,1,D9,0
 N,6,B12,1,A11,2,D10,0
 O,13,B13,6,A12,1,D11,0
 O,13,B14,6,A13,1,D12,0
      Variables:
 B1=1.38724668
 B2=1.39033459
 B3=1.3868413
 B4=1.40007063
 B5=1.3858589
 B6=1.08207688
 B7=1.08390852
 B8=1.0841122
 B9=1.08326929
 B10=1.42851283
 B11=1.15775379
 B12=1.46875572
 B13=1.21644662
 B14=1.21906245
 A1=119.91117107
 A2=120.25671329
 A3=120.83367261
 A4=119.58819601
 A5=118.35647399
 A6=119.68854595
 A7=120.25246495
 A8=120.7938686
 A9=116.86122024
 A10=161.58653753
 A11=117.59432706
 A12=117.468927
 A13=117.32181096
 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 [1]






A      1505.
 1506.5484(2)

B      1260.
 1240.8070(2)

C        686.
   685.2525(2)


 








 








[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
 4-Nitrobenzonitrile
 Benzonitrile
 Nitrobenzene

 








 








Table of Contents




Molecules/Nirogen




 








 













2NO2C6H4CN.html






Last Modified 31 Aug 2018