2005 Student Research Conference:
18th Annual Student Research Conference

Science

Analysis and Simulation of Vibrational Circular Dichroism Spectra via Molecular Orbital Calculations
Corinne R. Vokoun
Dr. Vaughan M. Pultz, Faculty Mentor

All chiral molecules exhibit characteristic absorptions of circularly polarized light in the form of circular dichroism spectra. When circular dichroism spectroscopy is performed in the infrared region, one can investigate vibrational transitions within the molecule. These transitions can be detected as experimental vibrational circular dichroism (VCD) spectra. The spectra can then be used to verify the absolute configuration and conformation of the molecule. Computational molecular orbital calculations have made the interpretation and simulation of such spectra more practical than previous techniques. In this paper, the results obtained from VCD calculations are visualized and compared to experimental data of substituted bicyclo[2.2.1]heptan-2-one molecules. In addition, several different variations of density functional theory are evaluated against one another to determine the most efficient calculations.

Keywords: Circular Dichroism, Molecular Orbital, Infrared spectra, Simulation

Topic(s):Chemistry

Presentation Type: Oral Paper

Session: 40-3
Location: VH 1010
Time: 2:45

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