Tuning the cooperativity in melamine, ammeline analogues rosette like motifs

ANDRE NICOLAI PETELSKI; CÉLIA FONSECA GUERRA

Leiden

Workshop; DNA Damage and Repair: Computations Meet Experiments; 2017

Leiden Universiteit - NWO Science

An emerging topic in the field of supramolecular chemistry is the use of hydrogen-bonded rosette complexes to build large 3D[1,2] nanostructures and 2D functional monolayers.[3,4] The rational design of these new self-assembling materials necessarily requires not only the control of multiple non-covalent interactions, but also the well-known phenomenon of cooperativity. In this work, we present dispersion-corrected relativistic density functional calculations (ZORA-BLYP-D3(BJ)/TZ2P) over a model set of five rosette complexes, which are based on melamine (1,3,5-triazine-2,4,6-triamine) and ammeline (4,6-diamino-2-hydroxy-1,3,5-triazine) analogue compounds (see Figure 1), with the aim to study the nature of the interactions and thus shed more light over the self-assembly process of potential materials.