Nuclear Quadrupole Coupling Constants

in 1,3,5-Triazine





Nitrogen nqcc's in 1,3,5-triazine were calculated on the rs structure of Typke et al. [1,2], and on an ropt structure obtained by optimization with the B3P86/6-31G(3d,3p) model assuming D3h symmetry.  Calculated nqcc's are shown in Table 1.  Structure parameters are compared in Table 2.



Table 1. Nitrogen nqcc's in 1,3,5-Triazine (MHz).  Calculation was made on the rs structure of Typke et al. [1,2], and on B3P86/6-31G(3d,3p) ropt structure.


14N Xxx 1.322 1.309
Xyy 3.258 3.275
Xzz - 4.580 - 4.584
  ETA 0.423 0.429
The z-axis is coincident with the CNC bisector, the y-axis is perpendicular to the plane of the molecule.  ETA = (Xxx - Xyy)/Xzz
Table 2. Molecular structure parameters (Å and degrees).
 rs [1,2]   ropt
CH 1.08682 1.0881
CN 1.33412 1.3312
CNC 126.037 126.07
CNC 113.963 113.93


[1] M.Pfeffer, J.Martz, A.Steinmann, A.Ruoff, and V.Typke, J.Mol. Spectrosc. 200,285(2000). 
[2] C.A.Morrison, B.A.Smart, D.W.H.Rankin, H.E.Robertson, M.Pfeffer, W.Bodenmüller, R.Ruber, B.Macht, A.Ruoff, and V.Typke, J.Phys.Chem.A 101,10029(1997).



1,2,3-Triazine Pyrimidine Pyridine
1,2,4-Triazine Pyrazine Pyridazine


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Last Modified 24 May 2003