NF2CN
 

 








Nitrogen


Nuclear Quadrupole Coupling Constants


in Difluorocyanamide


 







 
 
   







Table 1.  Nitrogen nqcc's in N(1)F2CN(2) (MHz).  Calculation was made on the ro structure of Lee et al. [2].
   










Calc.
Expt. [1]
   





14N(1) Xaa 1.180 1.00(7)
Xbb 5.461 5.64
Xcc - 6.641 - 6.64
|Xab| 3.687
 
RMS 0.15 (3.3 %)
RSD 0.030 (1.3 %)
 
14N(2) Xaa - 3.985 - 3.71(7)
Xbb 2.749 2.50
Xcc 1.236 1.20
|Xab| 1.220
 
RMS 0.22 (8.7 %)
RSD 0.030 (1.3 %)
 
 
 
   







Table 1.  Nitrogen nqcc's in N(1)F2CN(2) (MHz).  Calculation was made on the "Kraitchman" (Kr) structure of Lee et al. [2].
   










Calc.
Expt. [1]
   





14N(1) Xaa 1.076 1.00(7)
Xbb 5.541 5.64
Xcc - 6.617 - 6.64
|Xab| 3.948
 
RMS 0.07 (1.6 %)
RSD 0.030 (1.3 %)
 
14N(2) Xaa - 3.882 - 3.71(7)
Xbb 2.779 2.50
Xcc 1.104 1.20
|Xab| 1.157
 
RMS 0.20 (8.0 %)
RSD 0.030 (1.3 %)
 
 
 
Table 2. Molecular structure parameters (Å and degrees).
 
ro [2] Kr [2]
NF 1.398 1.399
N-C 1.392 1.386
CN 1.151 1.158
FNF 102.9 102.8
FNC 104.7 105.4
NCN 169.7 173.9
 
 
[1] M.Winnewisser and F.Stroh, J.Mol.Struct. 190,357(1988).
[2] P.L.Lee, K.Cohn, and R.H.Schwendeman, Inorg.Chem. 11,1920(1972).

 








 








PH2CN PF2CN PF2NH2
 

 








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Last Modified 23 May 2003