Abstract

The first detailed structural characterisation of a functionalised tri-s-triazine derivative, trichloro-tri-s-triazine, is reported, which is a promising starting material for numerous compounds including graphitic C3N4 phases. DFT calculations show that a C3N4 structure based on tri-s-triazine should exist and that it is ∼30 kJ mol−1 more stable than the previously reported C3N4 phase of lowest energy.