Unraveling Solvation: A Chemometric Study

该项目由分析和表面化学计划赞助，继续进行研究以更好地了解凝聚相中的溶剂化作用。这项研究由Sarah C.Rutan博士、Sally S.Hunniutt博士和Donald D.Shillady博士以及来自Rutan博士在弗吉尼亚联邦大学的研究小组的学生进行，使用化学计量学方法结合电子和振动光谱来研究这些相中的混合溶剂、溶剂化表面和接触的溶质。该项目针对三个具体的研究领域：1)使用电子和振动光谱以及化学计量学曲线分辨方法来表征混合溶剂体系；2)使用以前开发的化学计量学/溶剂变色方法来表征广泛的C18和C8基液相色谱固定相；以及3)从头算和反应场技术的结合来估计和合理化用于色谱表征研究的溶剂化UV-可见光探针的转变能。这项研究的结果可能会导致更可靠的医疗诊断程序，更好的环境污染修复吸附剂，以及更有效的工业流程。

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.