CH2CH2NCl





 







 







 







 








Nitrogen and Chlorine


Nuclear Quadrupole Coupling Constants


in 1-Chloroaziridine


 
(1-Chloroethyleneimine)



 








 








 








Calculation of nitrogen and chlorine nqcc tensors was made here on the substitution molecular structure (rs) of Bak and Skaarup [1].  These nqcc tensors are shown in Tables 1 - 3.  Structure parameters are given in Table 4,  atomic coordinates in Table 5.


 








In Tables 1 - 3, RSD is the calibration residual standard deviation of the B3PW91/6-311+G(df,pd) model for calculation of the nitrogen efg's/nqcc's, and of the B1LYP/TZV(3df,2p) model for calculation of the chlorine efg's/nqcc's.


 








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

 








 








   







Table 1. Nitrogen nqcc's in the 35Cl species of 1-Chloroaziridine (MHz).  Calculation was made on the rs molecular structure [1].
   










Calc.
Expt. [2]
   







14N Xaa
5.015




Xbb -
1.581




Xcc - 3.434




Xac -
1.071



 







RSD
0.030 (1.3 %)



 







Xxx -
3.568




Xyy -
1.581




Xzz
5.149




ETA -
0.386




z,a
  7.11





a,NCl
24.49




z,NCl
17.38



 







 








 









   







Table 2.  35Cl nqcc's in 1-Chloroaziridine (MHz).  Calculation was made on the rs molecular structure [1].
   










Calc.
Expt. [2]
   







35Cl Xaa -
71.45




Xbb
47.93




Xcc
23.52




Xac
53.88



 







RSD
0.49 (1.1 %)



 







Xxx
47.85




Xyy
47.93




Xzz -
95.78




ETA -
0.0007




z,a
24.30





a,NCl
24.49




z,NCl
  0.19




 







 









 









   







Table 3.  14N  and 37Cl nqcc's in 1-Chloroaziridine (MHz).  Calculation was made on the rs molecular structure [1].
   










Calc.
Expt. [2]
   







14N Xaa
5.020




Xbb -
1.581




Xcc -
3.439




Xac -
1.054



 







RSD
0.030 (1.3 %)



 






37Cl Xaa -
56.48




Xbb
37.77




Xcc
18.70




Xac
42.32












RSD
0.44 (1.1 %)



 







 









 

Table 4.  1-Chloroaziridine.  Molecular structure parameters, rs ( and degrees).
Hc and Ht are cis and trans with respect to the chlorine atom (i.e. same or opposite side of CCN ring).
 


NCl 1.7384

NC 1.4887

CC 1.4839

CHc 1.0929

CHt 1.0792

CNC   59.78

CNCl 111.70

NCHc 115.18

CCHc 117.26

NCHt 113.66

CCHt 120.38

HcCHt 117.11


 








 






Table 5.  1-Chloroaziridine.  Atomic coordinates rs, 35Cl species.
(More figures are shown than are significant.)











  a ()
  b ()
  c ()









N
0.351688
0.0 - 0.638800

Cl -
1.230308
0.0
0.081840

C
1.336530 0.741952
0.195358

H
0.919203 1.242532
1.072678

H
2.067939 1.287682 - 0.380741


 








 








[1] B.Bak and S.Skaarup, J.Mol.Struct. 12,259(1972).

[2] Krusic, Paul J. and Gwinn, W. D., OSU International Symposium on Molecular Spectroscopy, 1966.  NOTE:  This abstract does not give the nqcc's, and I have been unable to find a jounal publication of this work ... Dear reader, can you help?


 








 








Aziridine NCl3
CF2NCl NH2Cl

 








 








Table of Contents




Molecules/Nitrogen




Molecules/Chlorine




 








 













1Claziridine.html






Last Modified 18 May 2014