CF2NF
 

 








Nitrogen


Nuclear Quadrupole Coupling Constants


in Perfluoromethanimine


 







 
 
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 CF2NF (MHz).  Calculation was made on the ralpha structure of Christen et al. [2].
   










Calc.
Expt. [1]
   






14N Xaa 4.671 4.645(5)
Xbb - 3.103 - 3.178(14)
Xcc - 1.567 - 1.467(14)
|Xab| 3.826
 
RMS 0.074 (2.4 %)
RSD 0.030 (1.3 %)
 
 
 
Table 2. Molecular structure parameters, ralpha [2] (Å and degrees).
 
NF 1.389
CN 1.274
CF 1.300
CN 107.9
NCFt 119.8
NCFc 127.2
 
 
[1] D.Christen, J.Mol.Struct. 79,221(1982).
[2] D.Christen, H.Oberhammer, R.M.Hammaker, S.-C.Chang, and D.D.DesMarteau, J.Am.Chem.Soc. 104,6186(1982).

 








 








CH2NH CF2NH CF2NCl CF2NBr
 

 








Table of Contents



Molecules/Nitrogen
 

 













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Last Modified 23 May 2003