Synthesis, crystal structure and DFT calculations of a new coumarin-amide binuclear Cu (II) complex

Abstract

A new binuclear Cu (II) complex, [Cu2L2 (NO3)4] (3) has been synthesized via complexation of Cu(NO3)2·3H2O with coumarin -3- formyl - (3- (aminomethyl) pyridine (L). The crystal structure of L and the complex (3) have been determined by single-crystal X-ray diffraction. The molecular units of L are linked into one dimensional parallel to the b direction via N–H⋯O and C–H⋯O hydrogen bonds. The Cu (II) complex (3) has a 2D supramolecular structure because of the C–H⋯O and C–H⋯N hydrogen bonds. The Hirshfeld surface analysis [41] was performed to provide further insight into the packing and intermolecular contacts of 3. DFT calculations are performed to show that the BS singlet state of the complex (3) is the ground state and to investigate the bonding situation of it.