Abstract
A novel 8-aminoquinoline isomer [Cu(H2O)(2)(C9H8N2)(2)]Cl-2 complex (1), has been synthesized by solvothermal method. The single-crystal X-ray study, Hirshfeld surface analysis and computational calculation were discussed. Hydrogen bonding network within the complex enables the formation of a 3D network supported by aromatic stacking interactions of quinoline rings in face-to-face and edge-to-face fashions. The analysis of Hirshfeld surfaces facilitated a comprehension of intermolecular interactions in the structure. The reactivity descriptors for (1) such as E-HOMO and E-LUMO energies, density of state (DOS), ionization potential (IP), electron affinity (EA), Mulliken electronegativity (chi) and the absolute hardness (eta) were calculated by PBE functional method with DNP basis set. The possible sites for nucleophilic and electrophilic attacks on (1) were analyzed through Fukui functions. The calculated results indicate that this complex could be used as a novel antibacterial agent.