Unveiling the multifaceted nature of terpyridine-based metal complexes: a synergistic study of their photophysical and electrochemical behavior with computational insights
Nafeesa Naeem, Ehsan Ullah Mughal, Ebru Bozkurt, Ishtiaq Ahmed, Muhammad Naveed Zafar, Ali Raza Ayub, Amina Sadiq, Abdulrahman A. Alsimaree, Reem I. Alsantali, Saleh A. Ahmed
Abstract
) are investigated, highlighting their redox activity and potential for use in energy storage and conversion applications. Density functional theory (DFT) calculations are employed to provide detailed insights into the electronic structure and reactivity of these complexes, supporting the experimental observations. The correlation of electronic band gaps with photophysical and electrochemical behaviors showed compounds as promising candidates with efficient charge transfer and strong fluorescence. The integrated analyses reveal the exceptional potential of this scaffold for advanced materials applications, highlighting its versatility and significance in cutting-edge research.