




















C_{6}H_{5}NH_{2}


































Nitrogen 



Nuclear
Quadrupole Coupling Constants 



in
Aniline 

































Calculation was made of the N nqcc
tensor in aniline (C_{s}) on an r_{opt}
structure given by B3P86/631G(3d,3p) 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 B3PW91/6311+G(df,pd) model for calculation of the nqcc's, which
may be taken as an estimate of the uncertainty in the calculated nqcc's
(notwithstanding inaccuracies in the optimized structure). 































Table 1. Nitrogen
nqcc tensors
in Aniline (MHz). Calculation was made of the r_{opt}
structure. 













Calc. 

Expt. [1] 










^{14}N 
X_{aa} 

2.150 

2.34(6) 



X_{bb} 

1.966 

1.86(6) 



X_{cc} 
 
4.116 
 
4.20(6) 



X_{ac} 

1.567 













RMS 

0.13 (4.8 %)






RSD 

0.030 (1.3 %) 













X_{xx} 

2.520 





X_{yy} 

1.966 





X_{zz} 
 
4.486 





ETA 
 
0.123 





































Table 2.
Aniline,
C_{s}.
Selected structure parameters, r_{opt} (Å and
degrees). Complete structure is given
here in Zmatrix (G03 input file)
format. 




Parameter 
r_{opt} 


CN 
1.3950 
NH 
1.0101 
CNH 
113.98 
HNH 
110.59 
Inversion Angle * 
44.46 


* Angle between the CN
direction and the bisector of the HNH angle. 


Click on image to enlarge. 






























Table 3.
Aniline.
Rotational constants (MHz). 








Calc. 
Expt. [1] 







A 
5656.4 
5617.67(15) 


B 
2607.7 
2593.88(2) 


C 
1788.2 
1777.04(2) 























N(Dimethylamino)benzonitrile 
(NDimethyl)aniline 

Toluidine 






















[1] A.Hatta, M.Suzuki, and
K.Kozima, Bull.Chem.Soc.Jpn. 46,2321(1973). 












B.Kleibömer and D.H.Sutter, Z.Naturforsch. 43a,561(1988)













Table of Contents 





Molecules/Nitrogen 






























aniline.html 






Last
Modified 11 July 2010 









