Nitrogen and Chlorine

Nuclear Quadrupole Coupling Constants

in Trichloro-1,3,5-triazine





The molecular structure of trichloro-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 and chlorine nqcc's.  The results 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.  ETA = (Xxx - Xyy)/Xzz.  RSD is the calibration residual standard deviation of the model for calculation of the nqcc's.



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


14N Xxx 2.088
Xyy 2.128
Xzz - 4.216
ETA 0.009
RSD 0.030 (1.3 %)
35Cl Xxx 46.48
Xyy 26.79
Xzz - 73.27
ETA - 0.269
RSD 0.49 (1.1 %)
Nitrogen: The principal z-axis is coincident with the CNC bisector, the y-axis is perpendicular to the plane of the molecule.
Chlorine: The z-axis is coincident with the CCl bond axis, the y-axis is perpendicular to the plane of the molecule.
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 Pyridine

Fluoro-1,3,5-triazine 2-Chloropyridine
Pyrimidine 3-Chloropyridine
2-Chloropyrimidine Pyrazine

Table of Contents






Last Modified 18 Feb 2004