2022 Workshop on Recent Developments in Electronic Structure (ES22) Poster Session

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Author: Magero, Denis - Alupe University College, Department of Chemistry and Biochemistry, Kenya

Title: Test of the Orbital-Based LI3 Index as a Predictor of the Height of the 3MLCT → 3MC Transition-State Barrier for Gas-Phase [Ru(N∧N)3]2+ Polypyridine Complexes

Abstract: This work concerns the luminescence lifetimes of Ru(II) polypyridine complexes such as the much studied tris(2,2’ bipyridine)ruthenium(II) ion. The present work is part of the continuation of previous work aimed at clarifying factors responsible for long luminescence lifetimes which has already resulted in two publications [1, 2]. These two publications sought to find ligand field theory (LFT) like luminescence indices which correlated with experimental high luminescence lifetimes. A more direct evaluation of the luminescence indices involves calculating the height of the transition state barrier (or barriers) on the lowest triplet state potential energy surface of these complexes. It is the goal of the present study to calculate these barriers for at least several of these complexes to compare against the previously developed luminescence indices.

Other authors: CASIDA Mark, Universite Grenoble Alpes, France, DARGHOURTH Aladin Ali, University of Mosul, Iraq, SHARMA Sandeep, University of Colorado, USA