NF2H

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Nitrogen


Nuclear Quadrupole Coupling Constants


in Difluoroamine


 







 
 
In Tables 1 and 2, 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 a-axis, these are perpendicular to the symmetry 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 B3PW91/6-311+G(df,pd) model for calculation of the nqcc's.
 
 
   







Table 1.  Nitrogen nqcc's in NF2H (MHz).  Calculation was made on the effective molecular structure of Lide [1].
   










Calc.
Expt. [1]
   






14N Xaa   6.284   6.35(10)
Xbb - Xcc 10.144 10.29(25)
Xbb   1.930   1.97
Xcc - 8.214 - 8.32
|Xbc|   2.585
 
RMS 0.08 (1.4 %)
RSD 0.030 (1.3 %)
 
Xxx   2.551
Xyy   6.284
Xzz - 8.835
ETA   0.422
Øz,c   13.5
Øc,NH   22.4
Øz,NH   35.9
 
   
Calculated and experimental Xaa and (Xbb - Xcc) agree to within the  uncertainties in the experimental values.
 
 
   







Table 2.  Nitrogen nqcc's in NF2H (MHz).  Calculation was made on the ab initio equilibrium molecular structure of Demaison et al. [2].
   










Calc.
Expt. [1]
   






14N Xaa   6.323   6.35(10)
Xbb - Xcc 10.117 10.29(25)
Xbb   1.897   1.97
Xcc - 8.220 - 8.32
|Xbc|   2.631
 
RMS 0.07 (1.3 %)
RSD 0.030 (1.3 %)
 
Xxx   2.540
Xyy   6.323
Xzz - 8.863
ETA   0.427
Øz,c   13.74
Øc,NH   23.14
Øz,NH   36.88
 
 
Calculated and experimental Xaa and (Xbb - Xcc) agree to within the  uncertainties in the experimental values.
 
 
Table 3. Molecular structure parameters, ro [1] (Å and degrees).
 
ro [1]  re [2]
NH 1.026 1.0232
NF 1.400 1.3889
FNF 102.9 103.15
HNF   99.8 100.14
 
 
[1] D.R.Lide Jr., J.Chem.Phys. 38,456(1963).
[2] J.Demaison, L.Margulès, and J.E.Boggs, Chem.Phys. 260,65(2000).

 








 







NFH2 NH3 NF3
NH2Cl NCl3
 

 








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Molecules/Nitrogen
 

 













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Last Modified 1 July 2008