The role of hydrogen bonding in π···π stacking interactions in Ni(II) complex derived from triethanolamine: synthesis, crystal structure, antimicrobial, and DFT studies

Abstract

A complex, Ni(C6H15NO3)2]·2C7H5O2 (1) has been synthesized from the reaction of nickel salt with triethanolamine (TEA) and benzoate in MeOH and characterized by FTIR, elemental analysis and single crystal X-ray diffraction. The complex exhibits moderate cytotoxicity against bovine erythrocytes (15%). Furthermore, high bacterial biofilm inhibition (90%) was recorded against Escherichia coli and moderate against Pasteurella multocida (75%) and Staphylococcus aureus (61%) bacterial species. Theoretical studies along with natural bond orbitals (NBOs) for 1 carried out with DFT and theory at B3LYP/6-31G(d,p) level. The theoretical results demonstrated good agreement with experimental along with answers about the electronic structure of the complex. B3LYP and MP2 methods were also employed to predict the strength of CH···π and π···π as the only attractive interaction in 1.