Modeling of non-covalent interactions of vat dyes with carbon nitride fragments

In order to study the possibility of carbon nitride modification with derivatives of polycyclic aromatic hydrocarbons, the simulation of the layer fragment of the C3N4 structure have been carried out by the density functional theory. The structure is represented by three heptazine units connected by amino groups. Molecular complexes of such a fragment with two vat dyes have been considered: Vat Red 15 and Vat Yellow 4. It has been shown that the dye molecules are complementary to the pocket cavity, but the complexes under study are not planar structures. The interaction energy and H-bond energy in two different complexes have been calculated and compared.