C6H5NO2

























 





 









Nitrogen


Nuclear Quadrupole Coupling Constants


in Nitrobenzene


 








 








 








Calculation was made here of the nitrogen nqcc's in nitrobenzene on a structure given by B3P86/6-311+G(3d,3p) optimization.  These calculated nqcc's are compared with experimental values of Heineking and Dreizler [1] in Table 1.  Structure parameters are given in Z-matrix format in Table 2.

 








In Table 1, the 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.  14N nqcc's in Nitrobenzene (MHz).  Calculation was made on the B3P86/6-311+G(3d,3p) optimized structure with both (1) B3PW91/6-311+G(df,pd) and (2) B3PW91/6-311+G(d,p) models.
 










Calc (1)

Calc (2)
Expt. [1]
 








Xaa - 1.172 -
1.156
- 1.1589(24)

Xbb
0.172
0.322

0.3195(36)

Xcc
1.000
0.833

0.8394(36)










RMS
0.126 (16. %)
0.004 (0.55 %)




RSD
0.030 (1.3 %)
0.086 (3.8 %)












Xxx
0.172
0.322




Xyy
1.000
0.833



Xzz - 1.172 -
1.156




ETA
0.707
0.443




Øz,a
   0

   0














 








 








 







 



Table 2.  Nitrobenzene.  Molecular structure parameters, ropt = B3P86/6-311+G(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,5,B5,4,A4,3,D3,0
 H,2,B6,1,A5,6,D4,0
 H,3,B7,2,A6,1,D5,0
 H,5,B8,4,A7,3,D6,0
 H,6,B9,5,A8,4,D7,0
 N,1,B10,2,A9,3,D8,0
 O,11,B11,1,A10,2,D9,0
 O,11,B12,1,A11,2,D10,0
 H,4,B13,3,A12,2,D11,0
      Variables:
 B1=1.38576323
 B2=1.38614693
 B3=1.39013311
 B4=1.39013311
 B5=1.38614693
 B6=1.0796951
 B7=1.08167193
 B8=1.08167193
 B9=1.0796951
 B10=1.46796768
 B11=1.2168555
 B12=1.2168555
 B13=1.0821256
 A1=118.42856664
 A2=120.1932044
 A3=120.32810155
 A4=120.1932044
 A5=119.42212218
 A6=119.6379614
 A7=120.1688342
 A8=122.14931119
 A9=118.78582181
 A10=117.58243984
 A11=117.58243984
 A12=119.83594922
 D1=0.
 D2=0.
 D3=0.
 D4=180.
 D5=180.
 D6=180.
 D7=180.
 D8=180.
 D9=180.
 D10=0.
 D11=180.


 








[1] N.Heineking and H.Dreizler, Ber.Bunsenges.Phys.Chem. 97,663(1993).


 








Nitroethene
Nitromethane
4-Nitroanisole



 








 








Table of Contents




Molecules/Nirogen




 








 













C6H5NO2.html






Last Modified 19 Oct 2017