A Computational and Spectroscopic Approach to Elucidate the Coordination Structures in Iron–Catechol Polymers

Abstract

Coordination polymer particles (CPPs) with catechol functionalities present significant potential for various applications. To elucidate their structural features, we synthesized CPPs using bidentate bis-catechol and catechol–pyridine ligands and employed both computational and spectroscopic techniques. The results reveal distinct coordination environments: a four-center coordination for catechol–catechol and an octahedral coordination for catechol–pyridine. Experimental UV-Vis, IR, and Raman spectroscopic analyses confirmed these findings, further supporting the accuracy of the computational model.

Keywords

• coordination polymers
• catechol
• DFT
• spectroscopy