Synthesis, structural characterization, DFT and molecular dynamics simulations of dinuclear (μ-hydroxo)-bridged triethanolamine copper(<scp>ii</scp>) complexes: efficient candidates towards visible light-mediated photo-Fenton degradation of organic dyes
Chetan Chauhan, Tanuj Tanuj, Rajesh Kumar, Jitendra Kumar, Subhash Sharma, Samia Benmansour, Santosh Kumar
Abstract
of dye solution. In all the cases, dye degradation by these materials was ascribed to the symbiotic relations among the molecular structures of complexes 1-3, which were endowed with various electron-withdrawing and electron-releasing substituents and ionic strength, with respect to the structure, shape and interacting patterns of dye molecules. The adsorption mechanism indicates that various weak interactions between the donor and acceptor groups of complexes and dyes, such as electrostatic, hydrogen bonding, and direct coordination to metal sites, play a crucial role, which is confirmed by molecular dynamics (MD) simulations. Theoretical studies by DFT-based descriptors, molecular electrostatic potentials, and band gaps provided deep insights into various electronic and reactivity parameters. For subsequent processes of dye degradation, complexes 1-3 were stable and recoverable. The successful integration of experimental and theoretical approaches sheds light on copper-based dinuclear stable coordination complexes, showcasing a significant step towards the development of novel heterogeneous photo-Fenton catalysts.