Physical Sciences and Mathematics Commons^™

Fluorescence Prediction Through Computational Chemistry, Daniel Craig Lathey

Theses, Dissertations and Capstones

With the growing demand for diverse fluorescent dyes, it is imperative to find a more efficient methodology by which to synthesize dyes. Our research group has found a computational method that can efficiently predict the optical properties of a molecule before it is synthesized. By evaluating different semi-empirical methods, we have found a way to predict the fluorescence maxima. With the new ability of Hyperchem 7.5 to geometrically optimize a molecule in an excited state, we can predict not only the absorption maxima, but we can also predict the fluorescence maxima within 25 nm of the actual fluorescence.

With this …

Temperature And Ph Dependence Of The Cyclization Of Creatine: A Study Via Mass Spectrometry, Brian J. Diamond

Theses, Dissertations and Capstones

The creatine to creatinine cyclization is of significant biological importance, providing energy for muscle cells and indicating proper renal function. From a chemical perspective, the rate at which creatine cyclizes to form creatinine has interested researchers since the late 1920s, but the cyclization is poorly understood both energetically and mechanistically. Mass spectroscopy was used to determine the rate of creatine cyclization as a function of temperature and pH. Using these values, the energetic parameters, activation energy and Arrhenius factor, were determined as a function of pH to better understand this reaction and ultimately determine the mechanistic process for this reaction. …