Influence of Zeolite Framework on the Structure, Properties, and Reactivity of Cobalt Phenanthroline Complex: A Combined Experimental and Computational Study

Abstract

Bis(1,10-phenanthroline) cobalt(II) complexes have been encapsulated within the supercage of zeolite–NaY by reacting Co2+ exchanged NaY with the flexible phenanthroline ligand that diffuses into the cavities. The hybrid material obtained has been characterized by elemental analysis, SEM, powder XRD, FTIR, UV–vis, cyclic voltammetry, and EPR techniques. The difference in UV–vis spectra and redox properties between the neat and intrazeolite complexes suggest that the metal complex undergoes distortion inside the zeolite matrix and this result is being supported by density functional study where we found a change in structural parameters, position of the HOMO and LUMO energies, electrophilicity, and global hardness. Density functional theory based local reactivity descriptors such as Fukui functions and local softness are calculated to investigate the most probable active sites of the complexes.