C6H5-N(H)CH3





















 




 









Nitrogen


Nuclear Quadrupole Coupling Constants


in N-Methylaniline



 








 








 








Calculation was made of the N nqcc tensor in N-Methylaniline on an ropt structure given by B3LYP/cc-pVTZ  optimization.  These are compared with experimental nqcc's [1] below in Table 1.   Structure parameters are given in Table 2.  Rotational constants are given in Table 3.


 








In Table 1, subscripts a,b,c refer to the principal axes of the inertia tensor; x,y,z to principal axes of the nqcc tensor.  RMS is the root mean square difference between calculated and experimental diagonal nqcc's (percentage of the average of the magnitudes of the experimental nqcc's).  RSD is the calibration residual standard deviation for the B3PW91/6-311+G(df,pd) model for calculation of the efg's/nqcc's.


 








  








   







Table 1.  Nitrogen nqcc tensors in N-Methylaniline (MHz).  Calculation was made of the ropt structure.

 









Calc.
Expt. [1]
   







14N Xaa
2.665
2.7250(16)


Xbb
2.307
2.2066(21) *



Xcc - 4.972 - 4.9316(21) *



Xab
0.277




Xac
0.783





Xbc -
0.746




 







RMS
0.071 (2.1 %)





RSD
0.030 (1.3 %)



 







Xxx
2.298




Xyy
2.833




Xzz - 5.131



  ETA
0.104



 






   








* Derived here from experimental Xaa and (Xbb - Xcc) = 7.1382(39) MHz.


 








 

Table 2.  N-Methylaniline.  Selected structure parameters, ropt ( and degrees).  Complete structure is given here in Z-matrix format.
 



Parameter   ropt
 
C(6)N 1.3856
NC(14) 1.4468
NH
1.0053
C(1)C(6)N
122.23
C(6)NC(14)
122.22
C(6)NH
114.43
C(2)C(1)C(6)N
177.81
C(1)C(6)NC(14)   14.91
C(1)C(6)NH161.70




 








 













Table 3.  N-Methylaniline.  Rotational constants (MHz).  
 



 

 Calc.     Expt.[1]







A 5017.2 4970.04965(55)


B 1519.3 1521.032608(71)


C 1177.6 1175.677730(62)


 








 








N-(Dimethylamino)benzonitrile (CH3)3N Aniline



N,N-Dimethylaniline







 








 








[1] M.Fujitake, J.Aoyama, and N.Ohashi, J.Mol.Spectrosc. 235,27(2006).


 








 








Table of Contents




Molecules/Nitrogen




 








 













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Last Modified 8 Jan 2015