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URPC Proceedings 12 The Effects of Ultraviolet and Visible Spectrum Coloration on Predation Risk of Lepidopteran Larvae 12 Identification of Basaltic Clasts in Lunar Meteorites: In Search of South Pole- Aitken Basin Material 13 The Late Bronze Age in Ukraine: Preliminary results from the Rozanivka site 13 The Tracking of Regions of Interest in Sample Phantoms Using Deformation Compounding. 15 List of Authors and Faculty Advisors URPC-iv
URPC Proceedings Geometry Optimization and Reaction Energy Analysis of Transition Metal Complexes Using Density Functional Theory Tiffani Henn, Erin McIlvain, Evelyn Tandy, Lori A. Watson † Department of Chemistry Earlham College, Richmond, IN 47343 watsolo@earlham.edu Density Functional Theory (DFT) provides a good method to computationally investigate the electronic and molecular structure of transition metal compounds and to obtain reaction energies and energetic comparisons of competing isomers. This project used DFT (B3LYP) as implemented in Gaussian03 and Gaussian09 to calculate a variety of oxo and imido tungsten and rhenium complexes that had been synthesized during previous research in the group. Various isomers were calculated in order to predict and/or confirm the experimentally obtained structure, and the thermochemistry of several reactions were examined. Optimized geometries of each complex were obtained, providing information on the degree of unsaturation at the metal center. Molecular orbital calculations were undertaken to provide insight into future reactivity studies. Secondary Structural Investigation of Surfactant Peptide KL4 in Lipid Membranes Using FTIR Karman J. Duchon, Jessica R. Jensen, Kalani J. Seu † Department of Chemistry Earlham College National Road West Richmond, IN 47374 seuka@earlham.edu The structure and dynamics of membrane proteins are integral to understanding protein function. Membrane peptide interactions play a key role in cell function, as hydration states of peptides can alter both the structure and function of the peptide. The goal of this project is to investigate the secondary structure of the surfactant peptide KL4 in a lipid environment using FTIR spectroscopy. This twenty-one amino acid peptide was incorporated into lipid vesicles of varying compositions and the thermal unfolding of the peptide was monitored over a variety of temperatures. Additionally, the incorporation of specific isotope-labeling provided molecular level resolution of the peptide conformation and backbone-solvent hydrogen-bonding. The results of this work will be discussed. URPC-1
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