Degree Name
MS (Master of Science)
Program
Chemistry
Date of Award
12-2026
Committee Chair or Co-Chairs
Catherine McCusker
Committee Members
Scott Kirkby, Marina Roginskaya
Abstract
Zinc dipyrromethene complexes are promising earth-abundant photosensitizers due to their strong visible-light absorption and tunable excited states. To rationally design them for photocatalysis and photodynamic therapy, a molecular-level understanding of triplet-state formation is needed, but details of intersystem crossing remain unclear. To study the effect of π-extension, we synthesized an indole-substituted zinc dipyrrin complex: the dipyrromethane ligand was prepared from indole and mesitaldehyde, oxidized to the dipyrromethene, then coordinated with zinc. DFT and TD-DFT calculations determined ground and excited-state geometries and energies in different solvents, modeled absorption spectra, and visualized charge distributions. The results show how solvent polarity shifts energies of the ground, lowest triplet, and excited singlet states, and influences charge separation in the excited state. These computational findings, coupled with photophysical measurements, will establish a framework for designing zinc dipyrrin complexes with improved triplet state yield.
Document Type
Thesis - unrestricted
Recommended Citation
Adigbli, Reuben Kwabla, "Computational Studies of Triplet State Formation in Zinc Dipyrrin Complexes" (2026). Electronic Theses and Dissertations. Paper 4759. https://dc.etsu.edu/etd/4759
Copyright
Copyright by the authors.
