Karl was one of the student presenters that spoke on Saturday morning at 8am.
Here is his topic and a brief synopsis of the topic
A COMPUTATIONAL ROUTE TO SOLVENT SELECTION FOR RECRYSTALLIZATON
Karl D. Kuklenz, Chemistry Department, Sam Houston State University, Huntsville, TX.
Optimized methods of recrystallization require precise control of solvent-solute interactions, and the paint, polymer, and pharmaceutical industries have demonstrated the utility of solubility parameters for selecting solvent blends that meet their needs. Solubility parameters were first calculated by Hildebrand and Scott in 1950, and Hansen and others have compiled extensive tables of the dispersion (D), polar (P), and hydrogen-bonding (H) solubility parameters of solvents. The general principal is this: solvents and solutes that have similar Hansen solubility parameters are miscible. In this work, a quantitative structure activity relationship (QSAR) procedure is used to predict the DPH values. The optimized geometry and vibrational frequencies were computed for >180 molecules using the Gaussian 03 model B3LYP/6-31G(d)//B3LYP/6-31G(d). The total dipole moment in mdyne/A, the total extronic extnet in A2, the mean polarizability in A3, and the maximum charge difference were recorded from the Gaussian output. The model is compared with tabulated vales, group additivity values and the experiemental results.
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Sounds like a foreign language to me Karl! We are very proud of you and your accomplishments!
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