C4H5N


















 





 








Nitrogen


Nuclear Quadrupole Coupling Constants

in 1-Azetine


 








 








 








Nitrogen nqcc's in 1-azetine were determined by Sugie et al. [1].

 








Calculation of the nitrogen nqcc tensors was made here on ropt structures given by B3LYP/6-311+G(3df,3pd) and B3LYP/aug-cc-pVTZ optimization.  These are compared with the experimental nqcc's in Table 1.  Structure parameters are given in Table 2; rotational constants and dipole moments in Table 3; centrifugal distortion constants in Table 4.


 








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.  (degrees) is the angle between its subscripted parameters. 

RMS is the root mean square difference between calculated and experimental nqcc's (percentage of the 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.  14N nqcc's in 1-Azetine (MHz).  Calculation was made on (1) B3LYP/6-311+G(3df,3pd) and (2) B3LYP/aug-cc-pVTZ optimized structures.

 










Calc (1)

Calc (2)
Expt [1]
 








Xaa
-
2.963
-
2.946
-
2.75(22)


Xbb -
0.338
-
0.351
-
0.38(26)


Xcc
3.301

3.297

3.13(15)


|Xab|

2.598

2.607













RMS
0.159 (7.6 %)

0.150 (7.2 %)



RSD
0.030 (1.3 %)
0.030 (1.3 %)












Xxx
1.261

1.263




Xyy
3.301

3.297




Xzz -
4.561
-
4.560




ETA
0.447

0.446




z,a
31.60

31.77




a,bi *
19.92

20.09




z,bi
11.68

11.68




 









 








* "bi" is bisector of CN=C angle.


 









 









 


Table 2.  1-Azetine:  Structure parameters ( and degrees).  ropt(1) = B3LYP/6-311+G(3df,3pd) and ropt(2) = B3LYP/aug-cc-pVTZ optimized structure.
 



 N
 C,1,B1
 C,2,B2,1,A1
 C,1,B3,2,A2,3,D1,0
 H,2,B4,1,A3,4,D2,0
 H,3,B5,2,A4,1,D3,0
 H,3,B6,2,A5,1,D4,0
 H,4,B7,1,A6,2,D5,0
 H,4,B8,1,A7,2,D6,0


     ropt(1)      ropt(2)


 B1=1.28135524
 B2=1.50239942
 B3=1.49643431
 B4=1.08756074
 B5=1.09022972
 B6=1.09022972
 B7=1.08944719
 B8=1.08944719
 A1=99.86300322
 A2=90.72678837
 A3=126.25572762
 A4=116.25289875
 A5=116.25289875
 A6=112.51968924
 A7=112.51968924
 D1=0.
 D2=180.
 D3=-114.75309243
 D4=114.75309243
 D5=117.8738999
 D6=-117.8738999
 B1=1.28175934
 B2=1.50240861
 B3=1.4971081
 B4=1.08755096
 B5=1.09033045
 B6=1.09033045
 B7=1.08955689
 B8=1.08955689
 A1=99.85492663
 A2=90.71461139
 A3=126.26208618
 A4=116.2686483
 A5=116.2686483
 A6=112.54089699
 A7=112.54089699
 D1=0.
 D2=180.
 D3=-114.75929546
 D4=114.75929546
 D5=117.87007586
 D6=-117.87007586
 
 




 








 



Table 3.  1-Azetine:  Rotational constants (MHz) and dipole moments (D):  ropt(1) = B3LYP/6-311+G(3df,3pd) and ropt(2) = B3LYP/aug-cc-pVTZ optimized structure.
 





  ropt(1)   ropt(2) Expt [1]






A   14003.
  13999.
13911.630(24)

B   12822.
  12818.
12713.799(24)

C     7310.
    7307.
  7254.990(24)






|a|
  2.33
  2.33
2.203(9)

|b|   0.94
  0.94
0.909(12)







 








 








 



Table 4.  1-Azetine:  Quartic Centrifugal Distortion Constants (MHz).  Calc = B3LYP/cc-pVTZ.
 





  Calc   Expt [1]







Delta_J
0.00934
0.0084(16)


Delta_JK
- 0.0127
- 0.012820(63)


Delta_K
0.00481
0.00461(29)


delta_j
+ 0.000230
- 0.0002322(37)


delta_k
+ 0.000605
- 0.000174(75)








 








 








[1]  M.Sugie, H.Takeo, and C.Matsumura, J.Am.Chem.Soc. 111(3), 906(1989).


 









 









Azetidine 2-Azetidinone




 








 








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Last Modified 10 May 2016