H2C=C(CN)2





 








Nitrogen


Nuclear Quadrupole Coupling Constants


in 1,1-Dicyanoethene


 







 
 
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.
 
 
   







Table 1.  Nitrogen nqcc's in H2C=C(C14N)2 (MHz).  Calculation was made on the rmrho and re structures of Demaison et al. [1].
   








Calc. rmrho
Calc. re
Expt.
   






Xaa - 2.677 - 2.641
Xbb 0.579 0.549
Xcc 2.098 2.092
Xab ± 2.965 ± 2.963
 
Xxx 2.333 2.319
Xyy 2.098 2.092
Xzz - 4.431 - 4.411
ETA - 0.053 - 0.052
Øz,a 59.38 59.14
Øa,CN 58.85 58.67
Øz,CN   0.53   0.48
 
   
 
Table 2.  Molecular structure parameters [1] (Å and degrees).
 rmrho    re
CH 1.085 1.080
C=C 1.344 1.342
CC 1.436 1.437
CN 1.156 1.158
HCH 120.14 119.28
C=CC 121.43 121.63
CCC 117.1 116.74
CCN 179.7 179.70
CN tilts outward.
 
 

[1] J.Demaison, G.Wlodarczak, H.Rück, K.H.Wiedenmann, and H.D.Rudolph, J.Mol.Struct. 376,399(1996).

 








 








O=C(CN)2 H2C(CN)2 S(CN)2 H2C=CHCN
 

 








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Molecules/Nitrogen
 

 













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Last Modified 13 Jan 2004