Tris(2-cyanophenyl)-1,3,5-triazine: a by-product of metallophthalocyanine synthesis

Tris(2-cyanophenyl)-1,3,5-triazine {[C6H4(CN)](3)C3N3} has been identified as a by-product of the synthesis of metallophthalocyanines by IR and Raman spectroscopy and X-ray diffraction. Tris(2-cyanophenyl)-1,3,5-triazine in t he solid state exists in two crystalline modifications: monoclinic low temp erature phase I, and triclinic high temperature phase II. The monoclinic ph ase is stable up to 270 degrees C, while the triclinic phase is stable abov e this temperature. The molecular structures of tris(2-cyanophenyl)-1,3,5-t riazine were determined by X-ray structure analysis. The experimental geome tries of the molecule in both modifications are compared with ab-initio cal culations. Some remarks related with the phase transition and the molecular architecture are given.