C3N3F3



 

 








Nitrogen

Nuclear Quadrupole Coupling Constants


in Trifluoro-1,3,5-Triazine


 







 

 

 




The molecular structure of trifluoro-1,3,5-triazine was optimized at the B3P86/6-31G(3d,3p) level of theory.  D3h symmetry was assumed.  On this structure, calculation was made of the nitrogen nqcc's.  These nqcc's are given in Table 1.  Structure parameters are given in Table 2.
 
In Table 1, subscripts x,y,z refer to the principal axes of the nqcc tensor.  The principal z-axis is coincident with the CNC bisector, the y-axis is perpendicular to the plane of the molecule.  ETA = (Xxx - Xyy)/Xzz.  RSD is the calibration residual standard deviation of the model for calculation of the nqcc's.
 

 







   






Table 1. Nitrogen nqcc's in Trifluoro-1,3,5-Triazine (MHz).  Calculation was made on the B3P86/6-31G(3d,3p) ropt structure.
   









Calc.
Expt.
   





14N Xxx 2.149
Xyy 1.590
Xzz - 3.740
ETA - 0.149
 
RSD 0.030 (1.3 %)
 
 
 
 
Table 2.  Structure parameters, ropt (Å and degrees).  Trichloro- and Trifluoro-1,3,5-triazine, and 1,3,5-triazine.
 
 X=Cl  X=F  X=H
CX 1.7125 1.3073 1.0881
CN 1.3256 1.3194 1.3312
NCN 127.00 120.18 126.07
CNC 113.00 111.82 113.93


 
 

1,3,5-Triazine Trichloro-1,3,5-Triazine

Fluoro-1,3,5-triazine Difluoro-1,3,5-Triazine
 
 

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Last Modified 18 Feb 2004