CF3CN






 









Nitrogen


Nuclear Quadrupole Coupling Constants


in Trifluoromethyl Cyanide


 








 







 
   







Table 1.  Nitrogen nqcc's in CF3CN (MHz).
 




Calc.
Expt. / Ref.
   







14N eQq - 4.698 - 4.666(4)  [1]
- 4.656(15)  [2]
 
 
The difference between calculated and experimental [1] nqcc's is 32 kHz (0.68 %).
 
   
Table 2.  Molecular structure parameters rz [1] (Å and degrees).
CF 1.3281(17)
CC 1.4924(46)
CN 1.1536(6)
FCC 109.23(19)
 
 

[1] A.P.Cox, M.C.Ellis, A.C.Legon, and A.Wallwork, J.Chem.Soc. Faraday Trans. 89,2937(1993).
[2] W.Kasten, H.Dreizler, B.E.Job, and J.Sheridan, Z.Naturforsch 38a,1015(1983).
 
A.Friedrich, C.Gerke, H.Harder, H.Mäder, J.Cosléou, G.Wlodarczak, and J.Demaison, Mol.Phys. 91,697(1997).
J.Sheridan and W.Gordy, J.Chem.Phys. 20,591(1952): eQq = -4.70 MHz.
 
 
HCN FCN ClCN BrCN
CH3CN HCCCN CH2CHCN CH3CH2CN
C6H5CN (CH3)3CCN

 








 








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Last Modified 25 March 2010