Research Experiences for Undergraduates in Computational Methods with Applications in Materials Science
MSU Affiliation
College of Arts and Sciences; Department of Chemistry; Center for Computational Sciences
Research Mentor
Charles Edwin Webster
Creation Date
7-25-2025
Abstract
Organic light-emitting diodes (OLEDs) have emerged as a promising technology for displays due to their high efficiency and superior color performance. The primary objective of this study was to investigate the tunability of zirconium carbene "pincer" complexes for potential use in OLED applications. Specifically, we aim to understand how changes in coordinated ligands and their substituents influence the electronic structure and spectral properties. A series of computational tests were conducted using density functional theory (DFT) to optimize the ground-state geometries and time-dependent density functional theory (TD-DFT) to optimize the excited-state geometries. TD-DFT calculations are also used to predict absorption and emission spectra. The effects of ligand variation and the simulated spectra will be discussed.
Presentation Date
Summer 7-31-2025
Keywords
organic light-emitting diode, OLED, density functional theory, time-dependent density functional theory
Recommended Citation
Constable, Anna; Wells, Garrett M.; Juarez Escamilla, Samuel D.; Hollis, Thedford K.; and Webster, Charles Edwin, "Computational Investigation of Substituent Effects on Zirconium Pincer Complexes via Density Functional Theory Methods" (2025). Research Experiences for Undergraduates in Computational Methods with Applications in Materials Science. 13.
https://scholarsjunction.msstate.edu/ccs-reu/13
