C2H2FN































 








Nitrogen

Nuclear Quadrupole Coupling Constants


in 3-Fluoro-2H-Azirine


 








 








 








Calculation of the nitrogen nqcc tensor in 3-fluoro-2H-azirine was made here on an ropt molecular structure derived by B3LYP/6-31G(3d,3p) optimization.  These nqcc's are given in Table 1.  Structure parameters are given in Table 2, rotational constants and electric dipole moments in Table 3, quartic centrifugal distortion constants in Table 4.

 








In Table 2, subscripts a,b,c refer to the principal axes of the inertia tensor, x,y,z to principal axes of the nqcc tensor.  The nqcc y-axis is chosen coincident with the inertia c-axis, these are perpendicular to the symmetry plane of the molecule.  Ø (degrees) is the angle between its subscripted parameters. ETA = (Xxx - Xyy)/Xzz.

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 3-F-2H-Azirine (MHz).  Calculation was made on the B3LYP/6-31G(3d,3p) optimized molecular structure.
   









Calc.
Expt.
   






14N Xaa -
 0.951




Xbb - 0.092




Xcc
1.043




|Xab|
2.834



 







RSD
0.030 (1.3 %)



 







Xxx
2.345




Xyy
1.043




Xzz - 3.388




ETA -
 0.384




Øz,a
40.69




Øa,N=C
46.24




Øz,N=C
  5.55



 






   








 














Table 2.  3-F-2H-Azirine.  Molecular structure parameters, ropt = B3LYP/6-31G(3d,3p) (Å and degrees).







 N
 C,1,B1
 C,1,B2,2,A1
 H,3,B4,2,A3,1,D4,0
 H,3,B4,2,A3,1,-D4,0
 F,2,B6,1,A5,3,180.,0






 B1=1.23820881
 B2=1.61536982
 B4=1.0865277
 B6=1.31313451
 A1=57.96696477
 A3=121.06532454
 A5=138.93410452
 D4=97.60610041



 








 


Table 3.  3-F-2H-Azirine.  Rotational Constants (MHz) and Dipole Moments (D), ropt = B3LYP/6-31G(3d,3p)






  ropt     Expt





A 24301.5

B   7374.2

C   5883.4





|µa| *
 0.39

|µb| *
 2.10





* B3PW91/6-311+G(df,pd) on ropt structure.


 








 















Table 4.  3-F-2H-Azirine.  Quartic Centrifugal Distortion Constants (kHz).  Calc = MP2/cc-pVTZ and B3LYP/cc-pVTZ.










MP2
   B3LYP
 Expt








Delta_J
2.47
2.53

Delta_JK
4.01
3.41

Delta_K
154.
156.

delta_j
0.692
0.713

delta_k
11.7
11.7

 





D_J
2.22
2.28

D_JK
5.53
4.93

D_K
153.
155.

d_1
 -
 0.692
 -
 0.713

d_2
 -
 0.126
 -
 0.126



 








 








Ethylenimine 2H-Azirine
 3-F-2H-Azirine



 








 








Table of Contents




Molecules/Nitrogen




 








 













3F2HAzirine.html






Last Modified 31 Oct 2013