Open Access Original Research

Assessing the Limitations of DFT and TD-DFT Calculations for Spectroscopic and Electrochemical Properties of Azo-Amino Acid Schiff Base Cu(II) Complexes

Received: 30 June 2026;  Published: 13 September 2026;  doi: 10.21926/rpm.2603008

Abstract

In this study, we assessed the reliability and limitations of density functional theory (DFT) and time-dependent density functional theory (TD-DFT) in predicting the spectroscopic and electrochemical properties of four azo-amino acid Schiff-base Cu(II) complexes by comparing calculated ultraviolet-visible (UV-vis) absorption and circular dichr [...]