Unraveling Solvation: A Chemometric Study

该项目由分析和表面化学计划赞助，继续研究以更好地理解凝聚相中的溶剂化。由Sarah C博士主持。Rutan，Sally S.作者声明：Donald D. Shillady和来自弗吉尼亚联邦大学Rutan博士研究小组的学生，该研究使用化学计量学方法结合电子和振动光谱来研究混合溶剂，溶剂化表面和这些阶段中接触的溶质。该项目针对三个具体领域进行研究：1）使用电子和振动光谱学沿着化学计量曲线解析方法来表征混合溶剂体系，2）使用先前开发的化学计量/溶剂化显色方法来表征宽范围的基于C18和C8的液相色谱固定相，（3）结合从头算和反应场技术，对用于色谱表征研究的溶剂化紫外-可见探针的跃迁能进行估算和合理化。这项研究的结果可能会导致更可靠的医疗诊断程序，改善环境污染修复的吸附剂，以及更有效的工业过程。

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.