t-HNNH PDF


 









Nitrogen


Nuclear Quadrupole Coupling Constants


in trans-Diazene


 







 
Calculation of the nitrogen nqcc's in trans-diazene was made on the equilibrium molecular structure of Demaison et al. [1].  The results are given in Table 1.  Structure parameters are given in Table 2.
 
In Table 1, 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.
RSD is the residual standard deviation of calibration of the B3PW91/6-311+G(df,pd) model for calculation of the nqcc's.
 

 








   







Table 1. Nitrogen nqcc's in trans-diazene (MHz).  
   










Calc.
Expt.
   






14N Xaa - 0.219
Xbb - 4.425
Xcc 4.644
|Xab| 2.260
 
RSD 0.030 (1.3 %)
   
Xxx 0.765
Xyy 4.644
  Xzz - 5.410
ETA 0.717
Øz,a 66.47
  Øa,bi 62.6
Øz,bi*   3.9
 


 







* The z-axis makes an angle of 3.9o with the external bisector ( 'bi' ) of the NNH angle.  PDF
 
 
 
Table 2. Molecular structure parameters, re [1] (Å and degrees).
 
NN 1.247(1)
NH 1.029(1)
HNN 106.3(1)


 
[1] J.Demaison, F.Hegelund, and H.Bürger, J.Mol.Struct. 413-414,447(1997).

 







J.M.L.Martin and P.R.Taylor, Mol.Phys. 96,681(1999).  CCSD(T)/CBS structure: NN = 1.2486 Å, NH = 1.0283 Å, HNN = 106.17o.
"The accurate determination of molecular equilibrium structures" K.L.Bak, J.Gauss, P.Jørgensen, J.Olsen, T.Helgator, and J.F.Stanton, J.Mol.Spectrosc. 114,6548(2001).   re(NH) = 1.0286 Å, re(NN) = 1.2457 Å, re(HNN) = 106.36o.
 
 

N2 NNH+ NNO
Hydrazine Diazirine
 

 








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Molecules/Nitrogen
 

 













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Last Modified 28 March 2006