Unraveling Solvation: A Chemometric Study

Virginia Commonwealth University, Richmond VA

Investigators

Abstract

This project, sponsored by the Analytical and Surface Chemistry Program, continues research to develop a better understanding of solvation in condensed phases. Conducted by Drs.Sarah C. Rutan, Sally S. Hunnicutt and Donald D. Shillady and students from Dr. Rutan's research group at Virginia Commonwealth University, the research uses chemometric methods in conjunction with electronic and vibrational spectroscopies to study mixed solvents, solvated surfaces, and solutes in contact in these phases. The project targets three specific areas for study: 1) use of electronic and vibrational spectroscopies along with chemometric curve resolution approaches for the characterization of mixed solvent systems, 2 )use of previously developed chemometric/solvatochromic methods to characterize a broad range of C18 and C8 based liquid chromatographic stationary phases, and 3) combinationation of ab initio and reaction field techniques to estimate and rationalize transition energies for the solvated UV-visible probes used for the chromatographic characterization studies. Results from this research could lead to more reliable medical diagnostic procedures, improved sorbents for remediation of environmental pollution, and more efficient industrial processes.