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

Abstract A new binuclear Cu (II) complex, [Cu 2 L 2 (NO 3 ) 4 ] ( 3 ) has been synthesized via complexation of Cu(NO 3 ) 2 ·3H 2 O 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.