摘要

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 center dot 2H(2)O and Cu(NO3)(2) - 8H(2)O with the new ligand afforded two crystalline forms [Cu(dpdapt)Cl-2] (1) and (Cu(dpdapt)(NO3)(H2O)] center dot NO3 center dot 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 pi-pi 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.