A novel ligand N,N′-di(2-pyridyl)-2,4-diamino-6-phenyl-1,3,5-triazine (dpdapt) and its complexes: [Cu(dpdapt)Cl2] and [Cu(dpdapt)(NO 3)(H2O)] · NO3 · H2O

Article abstract of DOI:10.1016/j.poly.2005.06.061

The novel ligand N,N′-di(2-pyridyl)-2,4-diamino-6-phenyl-1,3,5- triazine (dpdapt) has been synthesized and the reactions of CuCl₂ · 2H₂O and Cu(NO₃)₂ · 8H ₂O with the new ligand afforded two crystalline forms [Cu(dpdapt)Cl₂] (1) and [Cu(dpdapt)(NO₃)(H₂O)] · NO₃ · H₂O (2), respectively. The molecular structures of 1 and 2 were established by single-crystal X-ray diffraction studies. The copper(II) atoms in complexes 1 and 2 are both five-coordinated in trigonal bipyramidal environments. In 1, antiparallel dimers construct a two-dimensional supramolecular architecture by π-π stacking and hydrogen bonding, whereas 2 is connected by the same interactions to form a three-dimensional supramolecular framework. Quantum chemical calculations have been performed using Density Functional Theory (DFT) in order to gain some insight about the coordination behavior of dpdapt and complex 1.