ClNO
 

 








Chlorine and Nitrogen

Nuclear Quadrupole Coupling Constants


in Nitrosyl Chloride


 







 
 
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.  The nqcc y-axis is chosen coincident with the inertia c-axis, these are perpendicular to the plane of the molecule.  Ø (degrees) is the angle between its subscripted parameters. ETA = (Xxx - Xyy)/Xzz.
 
RMS is the root mean square difference between calculated and experimental nqcc's (percentage of average experimental nqcc).  RSD is the residual stand deviation of calibration of the model for calculation of the nqcc's.
 
 
   






Table 1. Nitrogen nqcc's in 37ClN18O (MHz).  Calculation was made on the equilibrium structure of Cazzoli et al. [1].
   









   Calc.
Expt. [1]
   





14N Xaa 0.961 1.0
Xbb - 4.757 - 4.8
Xcc 3.796 3.8
|Xab| 1.997
 
Xxx 1.589
Xyy 3.796
Xzz - 5.385
ETA 0.410
Øx,a 17.47
Øa,NCl 17.90
Øx,NCl   0.43
Øz,bi * 32.91
 
 
* Angle between the z-principal axis and the bisector ( 'bi' ) of the ClNO angle.
 
 
   






Table 2. Chlorine nqcc's in 35Cl15N18O (MHz).  Calculation was made on the equilibrium structure of Cazzoli et al. [1].
   









   Calc.
Expt. [1]
   





35Cl Xaa - 48.69 - 49.37
Xbb 30.34 29.57
Xcc 18.35 19.80
|Xab| 29.23
 
RMS 1.02 (3.1 %)
RSD 0.49 (1.1 %)
 
Xxx 39.98 39.21 *
Xyy 18.35 19.80
Xzz - 58.33 - 59.01
ETA - 0.371 - 0.329
Øz,a 18.24 18.26
Øa,NCl 17.71 17.71
Øz,NCl   0.54   0.55
 
 
* Calculated here from the experimental diagonal nqcc's and the calculated Xab.
 
 
   






Table 3.  Chlorine nqcc's in 37ClN18O (MHz).  Calculation was made on the equilibrium structure of Cazzoli et al. [1].
   









Calc.
Expt. [1]
   





37Cl Xaa - 38.22 - 38.69
Xbb 23.76 22.68
Xcc 14.46 16.01
|Xab| 23.24
 
RMS 1.12 (4.3 %)
RSD 0.44 (1.1 %)
 
 
 
Table 4. Structure parameters, re [1] (Å and degrees).
ClN 1.97453
NO 1.13357
ClNO 113.320
 
 
[1] G.Cazzoli, C.Delgi Esposti, P.Palmieri, and S.Simone, J.Mol. Spectrosc. 97,165(1983).

 








 







ClNCO HNO FNO BrNO
 

 








Table of Contents



Molecules/Chlorine
Molecules/Nitrogen
 

 













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Last Modified 24 May 2003