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
Major
Chemistry
Research Mentor
Charles E. Webster, Thedford K. Hollis
Creation Date
7-27-2026
Abstract
Blue OLED emitters are often called the "holy grail" of display technology because they are used to make attractive vibrant colors for lighting and devices. However, they are often unstable and susceptible to faster burnout over time when compared to compounds that produce other colors. Red, blue, and green emitters are important and necessary in a device for white light. Thus, an objective in research is producing a stable blue emitter with an extended lifetime and higher quantum yield, Lanthanides, which are metals from the f-block of the periodic table, are used for their photoelectronic properties. These properties can be modified by attaching different ligands to the metal center. Pincer ligands can confer thermal stability to the metal complex. In this work, lanthanide pincer complexes were studied to find candidates that emit blue light with extended lifetimes and high quantum yields. Computational analyses were done using a tight-binding approximation (g-xTB) to find stable structures of the lanthanide complexes. The lanthanides investigated were Ce (3+, 4+), La (3+), and Gd (3+, 4+), while the pincer ligands were of CCC, NCN, and CNC type. The number of bound ligands was also investigated (1, 2 or 3 ligands on the metal at a time). 1,752 structures were tested for their coordination chemistry. From these structures, suitable candidates were then targeted for synthesis and further investigated using DFT and TDDFT within Gaussian16 to simulate their ground and excited state character.
Presentation Date
Summer 7-30-2026
Keywords
lanthanide complex, optical properties, computational chemistry
Recommended Citation
Jones, Eric W.; Juarez Escamilla, Samuel D.; Wells, Garrett; Webster, Charles Edwin; and Hollis, Thedford K., "Computational Design and Synthesis of Lanthanide Pincer Complexes for Blue-Light Emission" (2026). Research Experiences for Undergraduates in Computational Methods with Applications in Materials Science. 20.
https://scholarsjunction.msstate.edu/ccs-reu/20
