Dr. Richard Bowman
Degree Award Date
Absorption Spectra, Simple Alkanes, Alcohols, circular dichroism spectra, optically active molecules
The peaks in the absorption spectra of simple molecules can be predicted through the use of calculations involving the placement of the atoms in a molecule, the relationships between the bonds within the molecule, and the probability and energy when an electron in a particular bond becomes excited. Translating from Fortran into Mathematica for the prediction of the spectral peaks of methane, ethane, and propane was part of the original purpose of this project. Also, the Mathematica program is applied towards the absorption spectra of methanol, ethanol, and isopropanol. Program output was compared with literature values for the spectra of the alcohols to try to determine accurate parameters relating to the carbon-oxygen and oxygen-hydrogen bonds. The atomic coordinates of the simple alcohols were found using HyperChem.
Whitaker, Matthew L., "The Generation of Absorption Spectra for Simple Alkanes and Alcohols" (1999). Honors Projects. 533.