C3H6NH


 



















 





 






Nitrogen



Nuclear Quadrupole Coupling Constants

in equatorial Azetidine


 








 








 









Calculation nitrogen nqcc tensor in equatorial azetidine was made on structures ropt(1) and ropt(2) given by B3P86/6-31G(2d,2p) and B3P86/6-31G(3d,3p) respectively. These calculated nqcc's are compared with experimental values [1] in Table 1.  Structure parameters are given in Table 2, rotational constants in Table 3.


 








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

RSD is the calibration residual standard deviation of the B3PW91/6-311+G(df,pd) model for calculation of the nitrogen nqcc's, which may be taken as an estimate of the uncertainty in the calculated nqcc's (notwithstanding uncertainities in the optimized molecular structures).


 









 







 
   








Table 1.  14N nqcc's in eq Azetidine (MHz).  Calculation was made on the ropt(1) and ropt(2) structures.
   










Calc / ropt(1)
Calc / ropt(1)
Expt. [1[

   








Xaa
1.947

1.965

1.9260(70)


Xbb
2.669

2.672

2.6927(71)


Xcc -
4.616
-
4.637
-
4.6187(73)


|Xac|

1.524

1.518




 







RMS

0.018 (0.6 %)

0.028 (0.9 %)




RSD
0.030 (1.3 %) 0.030 (1.3 %)


 







Xxx
2.283

2.298




Xyy
2.669

2.672




Xzz -
4.952
 -
4.969




ETA
0.0779

0.0753




Øz,a
  77.55

  77.65




Øa,NH
143.17

143.36




Øz,NH
  65.62

  65.71




 








 








 








 


Table 2.   eq Azetidine.  Selected structure parameters, ropt(1) and ropt(2) (Å and degrees).   Complete structures are given here in Z-matrix format.
 




ropt(1) ropt(2)






NH
1.0132
1.0145
NC(1,3)
1.4768
1.4790
C(1,3)C(2)
1.5410
1.5394
CNC
  90.38
  90.24
NCC
  88.76
  88.77
CCC
  85.68
  85.81
C(1,3)NH
114.96
115.13
C(1)C(2)C(3)N   18.58   18.63



 








 













Table 3.   eq Azetidine.  Calculated and experimental rotational constants (MHz).
 






 ropt(1)  ropt(2)      Expt [1]






A
11565.5
11563.8
11453.13707(40)

B
11462.9
11454.5
11339.19585(38)

C
  6662.8
  6660.6
  6612.03793(45)



 









 









[1] J.C.López, S.Blanco, A.Lesarri, and J.L.Alonso, J.Chem.Phys. 114(5),2237(2001).


 







H.Günther, G.Schrem, and H.Oberhammer, J.Mol.Spect. 104,152(1984).
 

 








Aziridine
Dimethylamine
Diethylamine
Morpholine


Piperazine
Pyrrolidine
Piperidine
Thiomorpholine


 








 








Table of Contents




Molecules/Nitrogen





 








 













Azetidine.html






Last Modified 4 Dec 2011