ISSN:
1434-4475
Keywords:
Keywords. 1
;
3
;
5-Triazine-2
;
4
;
6-trisulfenyltrichloride; Cyanuric fluoride; Cyanuric chloride; Cyanuric bromide; IR; Raman; Molecular structure.
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Summary. 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 C3h symmetry. On the other hand, the solution spectra reveal unambiguously the presence of a conformer of lower symmetry (Cs) in equilibrium with the C3h isomer. Calculations employing the density functional theory were performed (B3LYP/6–31G*). A comparative discussion of the vibrational spectra of (NCSCl)3 (C3h) 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 v 12 of 2,4,6-trifluoro-1,3,5- triazine.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/PL00010150
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