Light-Induced Reaction of FADT and their Crystal Packing
Title
Light-Induced Reaction of FADT and their Crystal Packing
Creator
Micai Benford
Contributor
Vanessa Song, Mentor
Karl Thorley, University of Kentucky
John Anthony, University of Kentucky
Abstract
Triethylsilyl fluoroanthradithiophenes (TES-FADT) have been of interest due to their application in organic electronics and transistor devices. Three FADT derivatives were compared with two being alterations to the triethyl side group of the TES-FADT molecule (TEC-FADT and TEG-FADT). It was identified that FADT molecules could undergo oxidation or dimerization when exposed to light. Gaussian geometry optimization and frequency calculations of TES-, TEC-, and TEG-FADT molecules, and the stability of their respective oxidation and dimerization products were executed, in order to determine the change in enthalpy over the course of the reaction. The calculated reaction enthalpies agree with experimental stability measurements. The synthesized FADT samples and their decomposition products were characterized through Nuclear Magnetic Resonance (NMR) spectroscopy and infrared spectroscopy. Differences in crystal packing of the derivatives was investigated through computational analysis.
Collection
Citation
Micai Benford, “Light-Induced Reaction of FADT and their Crystal Packing,” RICE (Research, Internships, and Creative Endeavors) Symposium, accessed May 4, 2024, https://ricecentrecollege.omeka.net/items/show/144.