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

A new binuclear Cu (II) complex, [Cu2L2 (NO3)(4)] (3) has been synthesized via complexation of Cu(NO3)(2)center dot 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 center dot center dot center dot O and C-H center dot center dot center dot O hydrogen bonds. The Cu(II) complex (3) has a 2D supramolecular structure because of the C-H center dot center dot center dot O and C-H center dot center dot center dot 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. (C) 2019 Elsevier B.V. All rights reserved.