Structure and Bonding in the Complex of Zinc with 4,4’-Diacetylcurcumin

Revised 28 March 2022; Accepted 14 July 2022 Abstract: The structure and bonding situation in the complex of zinc with 4,4’-diacetylcurcumin and methanol ligands, [Zn(L)2(CH3OH)2], were examined by DFT calculations with the levels of TPSSH/def2-SVP and TPSSH/def2-TZVP in gas phase and methanol solvation. For each phase, four isomers with octahedral geometrical structures were found. The complexes were stabilized by Zn-O metal-ligand bondings and the support of hydrogen bondings. The bonding characters were analyzed in detail by the QTAIM and NBO theories. The study contributes to a deeper understanding of the structure and electron properties of the [Zn(L)2(CH3OH)2] complex that was experimentally synthesized and predicted to have significant antiproliferative activities for the human MCF-7 breast and HepG2 liver cancer cells.