Parameters for the prediction of ultraviolet absorption and circular dichroic spectra of polypeptides by the dipole interaction model
Date
1996
Authors
Bode, Kimberly Ann
Major Professor
Advisor
Applequist, Jon
Committee Member
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Abstract
By knowing how to interpret an experimental CD spectrum, one can obtain structural information about a molecule. One goal of this research group is to aid the interpretation of CD spectra by providing a sound theoretical basis for the prediction of circular dichroism. The ability of the theory to predict accurate CD spectra for known conformations of pnlypeptides validates the use of this theory for interpreting CD spectra of molecules with unknown conformations. The goal of this study is to provide parameters for improved predictions of absorption and CD spectra by use of the dipole interaction model, developed by Applequist and co-workers, which is based on electronic interactions occurring in molecules under the influence of an electric field.
The purpose of this study is to obtain parameters for use in the dipole interaction model based on optical properties of peptides and related molecules. These parameters are atom polarizabilities, and the polarizability tensor and transition parameters ( oscillator strength, transition wavelength, and transition moment angle) for the NC'O chromophore. A multi-step procedure for determining all necessary parameters begins with the optimization of atom polarizabilities from optical data of halomethanes and simple aldehydes and ketones.
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thesis