NO2-C6H4-CH3
























 





 









Nitrogen


Nuclear Quadrupole Coupling Constants


in 3-Nitrotoluene


 








 








 








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

 








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 3-Nitrotoluene (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 - 1.072 -
 1.044
 - 1.0494(16)

Xbb
0.064
0.203
0.1986(91)

Xcc
1.008
0.841
0.8507(20)

Xab -
 0.382
 -
 0.419
 -
 0.4106(31)










RMS
0.120 (18. %)
0.007 (1.1 %)



RSD
0.030 (1.3 %)
0.086 (3.8 %)












Xxx
0.180
0.331
0.3244(102)

Xyy
1.008
0.841
0.8507(20)

Xzz - 1.188 -
 1.172
 -
 1.17507(50)

ETA
0.697
0.435
0.4479(106)

Øz,a
16.96
16.97
16.831(263)











 








 








 







 



Table 2.  3-Nitrotoluene.  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,4,B7,3,A6,2,D5,0
 H,5,B8,4,A7,3,D6,0
 H,6,B9,5,A8,4,D7,0
 C,1,B10,2,A9,3,D8,0
 H,11,B11,1,A10,2,D9,0
 H,11,B12,1,A11,2,D10,0
 H,11,B13,1,A12,2,D11,0
 N,3,B14,2,A13,1,D12,0
 O,15,B15,3,A14,2,D13,0
 O,15,B16,3,A15,2,D14,0
      Variables:
 B1=1.38947913
 B2=1.38644213
 B3=1.38373317
 B4=1.38677038
 B5=1.3876576
 B6=1.08056731
 B7=1.07936012
 B8=1.08174022
 B9=1.08358154
 B10=1.5006249
 B11=1.08857864
 B12=1.09098336
 B13=1.09098336
 B14=1.46739304
 B15=1.21734302
 B16=1.21752791
 A1=119.58064823
 A2=122.5388898
 A3=117.87285104
 A4=120.32520318
 A5=121.45554171
 A6=119.73230175
 A7=119.7063519
 A8=119.38611642
 A9=121.09213179
 A10=111.37203923
 A11=110.99051553
 A12=110.99051553
 A13=118.63868116
 A14=117.60447367
 A15=117.65019268
 D1=0.
 D2=0.
 D3=0.
 D4=180.
 D5=180.
 D6=180.
 D7=180.
 D8=180.
 D9=0.
 D10=120.3422035
 D11=-120.3422035
 D12=180.
 D13=180.
 D14=0.


 













Table 3.  3-Nitrotoluene.  Rotational constants (MHz).  Calc = B3P86/6-311+G(3d,3p) opt
 



 
     Calc.
    Expt [1]






A      2691.
 2662.853(33)

B        992.
   982.0909(41)

C        723.
   721.63029(35)






















[1] A.Roucou, I.Kleiner, M.Goubet, S.Bteich, G.Mouret, R.Bocquet, F.Hindle, W.L.Meerts, and A.Cuisset, Chem.Phys.Chem. 19,1(2018).

 








Nitroethene
 Nitromethane
 4-Nitroanisole
 Nitrobenzene

 








 








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Molecules/Nirogen




 








 













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Last Modified 9 May 2018