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Date of Award
Master of Science (MS)
Berger, Robert F.
Emory, Steven R.
Cancer has long been a significant problem that has affected our world’s population for years and continues to this day. With the number of cases expected to increase annually there is a societal pressure to find effective treatment methods for eliminating cancer. Current forms of cancer treatment tend to cause detrimental effects to the human body and are usually quite expensive and long lasting, some costing upwards of $30,000 over an 8 week period. A more recently established form of cancer treatment known as photodynamic therapy is an effective treatment option for ridding cancers that lie on or just below the surface of the skin. Photodynamic therapy is usually done as an outpatient procedure, on average costing between $2,500-3,000 and can eliminate all traces of cancer in as little as a single visit. A major drawback to this form of cancer treatment is the lack of efficient photosensitizers, the light absorbing organic compounds which initiate the destruction of cancer cells. Our research is based on establishing a computational strategy for predicting the effectiveness of new photodynamic therapy photosensitizers. We focus our study on a set of photosensitizers known as boron-dipyrromethene (BODIPY) dyes. These dyes are fluoresecent compounds used throughout a variety of photochemical applications such as photovoltaics, biological imaging, and more recently photodynamic therapy. We apply computational chemistry methods to calculate electronic properties we can use to rate the performance of these photosensitizers. First, we begin with a fundamental understanding of what photodynamic therapy is and the components that make up the treatment method. Then we move to descriptions of the computational methods we implement, including density functional theory (DFT), time- dependent density functional theory (TDDFT), restricted open-shell Kohn-Sham method (ROKS), and constrained density functional theory (CDFT). Next we investigate the parallelity between the S1 excited state potential energy surfaces predicted by TDDFT and ROKS. Finally, we investigate the singlet oxygen photosensitization characteristics of a particular BODIPY derivative. This study will help future scientists approach the issue of finding the top candidate photosensitizers for use in photodynamic therapy through a rational design process rather than a repetitive trial and error based approach.
Western Washington University
Copying of this thesis in whole or in part is allowable only for scholarly purposes. It is understood, however, that any copying or publication of this thesis for commercial purposes, or for financial gain, shall not be allowed without the author's written permission.
Komoto, Keenan, "A Computational Investigation of BODIPY Excited State Properties and Photosensitization of Molecular Oxygen" (2017). WWU Masters Thesis Collection. 590.