ClNO2




















 







Nitrogen and Chlorine


Nuclear Quadrupole Coupling Constants


in Nitryl Chloride


 








 








Calculations of N and Cl nqcc's in nitryl chloride were made on the semi-experimental re structure of Francis et al. [1].  These are compared with the experimental nqcc's [1] in Table 1.  Structure parameters are given in Table 2.

In Table 1, RMS is the root mean square difference between calculated and experimental nqcc's.  RSD is the residual standard deviation of the calibration of the model for calculation of the nqcc's.

 








 








   






Table 1.  N and Cl nqcc's in 35ClNO2 (MHz).  Calculation was made on the reSE structure [1].
   








Calc.
Expt. [1]

 






14N Xaa
0.473
0.5951(8)


Xbb - Xcc - 0.913 - 0.6994(12)


Xbb - 0.693 - 0.6472 *


Xcc
0.220
0.0522 *


 






RMS
0.123 (28. %)




RSD
0.030 (1.3 %)



   





35Cl Xaa - 95.34 - 94.6628(5)


Xbb - Xcc
13.15
10.7754(3)


Xbb
54.25
52.7226 *


Xcc
41.09
41.9472 *


 






RMS
1.08 (1.7 %)




RSD
0.49 (1.1 %)




 






 








* Calculated here from the experimental Xaa and Xbb - Xcc, and zero trace condition.

 








 







 




Table 3.  Nitryl Chloride.  Molecular structure parameters (Å and degrees).






reSE [1]





ClN 1.8467(2)

NO 1.1916(1)

ONO 131.78(3)



 








 








[1] S.G.Francis, J.N.Harvey, N.R.Walker, A.C.Legon, J.Chem.Phys. 128,204305(2008).

 








K. Endo, J.Chem.Soc.Jpn. 1979, No.9,p1129(1979).

 








 








ClNO ClPO2 BrNO2 CH2=CH(NO2)

 








 








Table of Contents




Molecules/Nitrogen




Molecules/Chlorine




 








 













ClNO2.html






Last Modified 21 Aug 2009