2-F-C6H4-CH2NH2



































 








Nitrogen


Nuclear Quadrupole Coupling Constants


in 2-Fluorobenzylamine


 








 








 








Calculation of the nitrogen nqcc tensor in the "global minimum" [1] conformer of 2-fluorobenzylamine was made here on molecular structures given by B3P86/6-31G(d,p) and B3P86/6-31G(3d,3pd) optimization.  These are compared in Table 1 with the experimental nqcc's of Melandri et al. [1].  Structure parameters are given here in Z-matrix format.  Rotational constants are given in Table 2, dipole moments and quartic centrifugal distortion constants in Table 3.


 








In Table 1, subscripts a,b,c refer to the principal axes of the inertia tensor, subscripts x,y,z to the principal axes of the nqcc tensor.  ETA = (Xxx - Xyy)/Xzz.  Ø (degrees) is the angle between its subscripted parameters.


RMS is the root mean square difference between calculated and experimental nqcc's (percentage of average experimental nqcc).  RSD is the residual standard deviation of calibration of the B3PW91/6-311+G(df,pd) model for calculation of the efg's/nqcc's.

 








 








 








Table 1. Nitrogen nqcc's in 2-Fluorobenzylamine (MHz).  Calculation was made here on molecular structures given by (1) B3P86/6-31G(d,p) and (2) B3P86/6-31G(3d,3pd) optimization.
 










Calc (1)

Calc (2)

Expt [1]
 








Xaa - 3.429
-
3.508
- 3.423(3)


Xbb
1.172

1.226

1.144(1)


Xcc
2.257

2.282

2.279(1)


Xab -
2.060
-
1.902




Xac -
1.784
-
1.811




Xbc -
0.267
-
0.299













RMS
0.021 (0.92 %)

0.068 (3.0 %)




RSD
0.030 (1.3 %)
0.030 (1.3 %)












Xxx
1.805

1.797




Xyy
2.862

2.853




Xzz - 4.667
-
4.650




ETA
0.226

0.227




Øz,CN
107.5

107.8













   








 








 



Table 2.  2-Fluorobenzylamine.  Rotational Constants (MHz).  Calc (1) = B3P86/6-31G(d,p) opt, Calc (2) = B3P86/6-31G(3d,3p) opt.







Calc (1)
Calc (2)
   Expt [1]






A   2809
  2763
2746.6589(5)

B   1411
  1419
1413.9018(2)

C   1000
  1002
  998.4537(2)


 








 









 






Table 3.  2-Fluorobenzylamine.  Dipole Moments and Quartic Centrifugal Distortion Constants.  Calc (1) = B3LYP/cc-pVTZ, Calc (2) = B3LYP/6-311++G(d,p)











Calc (1)
Calc (2)

Expt [1]









a| /D

1.81

2.11



b| /D

0.65

0.79



c| /D
0.47

0.45



 







DJ /kHz

0.071

0.070

0.064(4)

DJK /kHz
0.57

0.61

0.43(2)

DK /kHz
0.84

0.90

1.25(8)

d1 /kHz -
0.017
-
0.016



d2 /kHz -
0.0033
-
0.0034












 









 








[1] S.Melandri, A.Maris, C.Calabrese, L.Evangelisti, and W.Caminati, Abstract FC01, 68th International Symposium on Molecular Spectroscopy, June 21, 2013


 








 









Benzyl Cyanide








 









 









Table of Contents




Molecules/Nitrogen




 








 













2FBA.html






Last Modified 29 Jan 2014