NO2-C6H4-CH3
























 





 









Nitrogen


Nuclear Quadrupole Coupling Constants


in 3-Nitrobenzonitrile


 








 








Calculation was made of the nitrogen nqcc's in 3-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 3-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 -
 0.743
 - 0.727(2)


Xbb -
 0.003
 -
 0.020(3)


Xcc
0.746
0.747(3)


Xab -
 0.553












RMS
0.013 (2.7 %)




RSD
0.086 (3.8 %)












Xxx
0.292




Xyy
0.746




Xzz -
 1.038




ETA
0.437




Øz,a
28.10




Øa,bi *
28.01




Øz,bi *
  0.09












 








* bi is bisector of ONO angle.

 








 








 







Table 2. Nitrile nitrogen nqcc's in 3-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 -
 2.548
 - 2.518(1)


Xbb
0.510
0.495(2)


Xcc
2.038
2.023(3)


Xab
2.957












RMS
0.021 (1.2 %)




RSD
0.030 (1.3 %)












Xxx
2.310




Xyy
2.038




Xzz -
 4.348




ETA -
 0.0626




Øz,a
148.67




Øa,CN
148.76




Øz,CN
    0.09












 







 



Table 3.  3-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,5,B9,4,A8,3,D7,0
 C,6,B10,1,A9,2,D8,0
 N,11,B11,1,A10,6,D9,0
 N,4,B12,3,A11,2,D10,0
 O,13,B13,4,A12,3,D11,0
 O,13,B14,4,A13,3,D12,0
      Variables:
 B1=1.38774607
 B2=1.38877823
 B3=1.38761786
 B4=1.38398689
 B5=1.40027913
 B6=1.08363966
 B7=1.08367524
 B8=1.08233917
 B9=1.08195921
 B10=1.42916726
 B11=1.15753771
 B12=1.4700377
 B13=1.21793913
 B14=1.21833454
 A1=120.32686569
 A2=118.56237092
 A3=122.66608756
 A4=120.08892951
 A5=119.28313849
 A6=119.85218834
 A7=122.17950036
 A8=120.09554822
 A9=119.8992754
 A10=149.85747447
 A11=118.83011538
 A12=117.44823818
 A13=117.30620032
 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.  3-Nitrobenzonitrile.  Rotational constants (MHz).  Calc = B3P86/6-31G(3d,3p) opt
 



 
     Calc.
    Expt [1]






A      2287.
 2269.92862(9)

B        754.
   749.97847(4)

C        567.
   563.99011(3)


 


















[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.

 








 








2-Nitrobenzonitrile
 4-Nitrobenzonitrile
 Benzonitrile
 Nitrobenzene

 








 








Table of Contents




Molecules/Nirogen




 








 













3NO2C6H4CN.html






Last Modified 31 Aug 2018