38 Name: Anderson, Joseph Major: Chemistry Home Institution (Other than MSU): Delta State University Faculty Advisor Name, Affiliation: Charles E Webster, Chemistry Project Category: Physical Sciences and Engineering Co-Author(s): Garrett Wells REU/Research Program: REU in Computational Methods with Applications in Materials Science Determining Blue Light Emission in Platinum CCC-N-Heterocyclic Carbene Pincer Complexes New molecular architectures for NHC pincer complexes have been researched to impart desired physical and chemical properties, such as emission of blue light (the industry standard for blue light being 465 nm wavelength). Using these ligand architectures with transitional metals, we can develop a new material for use as a blue light emitter in OLED screens. In our research, we are designing molecules based on these new architectures to investigate what structural changes lead to alterations in the absorption and emission wavelengths. Our work has proceeded through use of the modeling program, Cerius2 to build the initial molecular structures to be optimized and a suite of programs called Gaussian 16 to perform the geometry optimizations and compute electronic transitions to simulate absorption and emission spectra. We have optimized ~1/3 of the 400 unique structures and have completed their emission calculations. Our goal is to provide experimentalists with synthetic targets for molecules that emit at 465 nm.
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