1,3,5-triazine-2,4,6-trisulfenyltrichloride: Vibrational spectra and molecular structure

The IR, FIR, and Raman (solution and solid state) spectra of 1,3,5-triazine-2,4,6-trisulfenyltrichloride ((NCSCl)(3)) were investigated for the first time. It was possible to identify all fundamentals in the solid state spectra which were assigned on the basis of a planar molecular structure with C-3h symmetry. On the other hand, the solution spectra reveal unambiguously the presence of a conformer of lower symmetry (C-s) in equilibrium with the C-3h isomer. Calculations employing the density functional theory were performed (B3LYP/6-31G*). A comparative discussion of the vibrational spectra of (NCSCl)(3) (C-3h) With respect to those of cyanuric fluoride ((NCF)(3)), cyanuric chloride ((NCCl)(3)), and cyanuric bromide ((NCBr)(3)) reveal a significant dependence of the vibrational situation within the 6-membered heterocyclic ring system on the different substituents in 2,4,6-position. Some modes of 2,4,6-trihalogeno-1,3,5-triazines have been reassigned, e.g. the normal mode nu(12) of 2,4,6-trifluoro-1,3,5-triazine.