Direct Probing and Modeling of Sorbent-Solute-Solvent Interactions in Chiral Separations

手性分离中吸附剂-溶质-溶剂相互作用的直接探测和建模

• 批准号: 0625189
• 负责人: Nien-Hwa Wang
• 金额: $ 15万
• 依托单位: Purdue University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2006
• 资助国家: 美国
• 起止时间: 2006-08-01 至 2008-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0625189&HistoricalAwards=false
• 关键词: Direct; Probing; Modeling; Sorbent; Solute

Abstract Proposal Title: Direct Probing and Modeling of Sorbent-Solute-Solvent Interactions in Chiral Separations, Proposal Number: CTS-0625189, Principal Investigator: Nien-Hwa (Linda) Wang, Institution: Purdue University.Abstract: Adsorptive separations of chiral enantiomer pairs, or "racemicmixtures", are a critical problem of the pharmaceutical and fine chemical industries. In this project, a new functional group approach to investigate sorbent-solutesolvent interactions will be used for a major class of chiral sorbents, derivatized amylose and cellulose. These sorbents are used in over 50% of all analytical and preparative adsorptive chiral separations. A series of simple non-chiral solutes with one or two hydrogen bonding (Hbonding) functional groups and hydrophobic functional groups are studied using elution chromatography, to identify the key functional groups that contribute to solute retention times in various solvents and their relative importance. IR studies are used to identify the H-bonding sites of the key functional groups of the solutes, the solvents, and the sorbents. Understanding the specific interactions of the individual functional groups will be used to interpret the retention behavior and chiral selectivities of solutes with two or more functional groups in different solvents and at different temperatures. A practicalpredictive model wil be developed for selection of solvent and sorbent for a separation of a given chiral solute using this class of CSPs. This analysis using a combination of chromatography studies, direct probing techniques, and molecular simulations is scientifically unique. The results should generate general guidelines for selecting solvents, sorbents, and temperatures to optimize retention times, selectivities, productivity, and solvent consumption in chiral chromatography for both analytical separation applications and large-scale production of single enantiomers. The functional group studies can be applied to advance understanding of retention times and selectivities in other types of chromatography. Improved scientific understanding of the interactions of the specific functional groups and chiral recognition at the molecular level has applications in many other areas, such as sensors, biomaterials, drug design, and nanotechnology. The broader impacts will be in the area critical to healthcare. Chiral separations are crucial for producing safe and affordable enantiomer drugs. The research will improve the teaching and training of graduate and undergraduate students and may lead to further fundamental research and innovative materials and processes. The project will help train advanced-level chemical engineers specializing in an important technology area. Some of these engineers will be recruited from underrepresented groups. The research will benefit four graduate and undergraduate courses, Separations, Interfacial Engineering, Thermodynamics, and Reaction Engineering. The project will also help enhance the competitiveness of the US industry and of the US universities in an important area of advanced technology.

摘要提案标题：手性分离中吸附剂-溶质-溶剂相互作用的直接探测和模拟，提案编号：CTS-0625189，首席研究员：王念华(琳达)，研究所：普渡大学。摘要：手性对映体对或外消旋混合物的吸附分离是制药和精细化工行业的一个关键问题。在这个项目中，一种新的官能团方法来研究吸附剂-溶媒之间的相互作用，将用于一类主要的手性吸附剂，衍生直链淀粉和纤维素。这些吸附剂用于50%以上的分析性和制备性手性吸附分离。用洗脱色谱研究了一系列具有一个或两个氢键(H键)官能团和疏水官能团的简单非手性溶质，以确定影响溶质在各种溶剂中保留时间的关键官能团及其相对重要性。红外光谱用于确定溶质、溶剂和吸附剂的关键官能团的氢键位置。了解单个官能团的特定相互作用将被用来解释溶质在不同溶剂和不同温度下与两个或更多官能团的保留行为和手性选择性。一个实用的预测模型将被开发用于使用这类CSP来选择溶剂和吸附剂来分离给定的手性溶质。这种结合了层析研究、直接探测技术和分子模拟的分析在科学上是独一无二的。该结果应为选择溶剂、吸附剂和温度以优化手性色谱中的保留时间、选择性、生产率和溶剂消耗提供通用指南，以用于分析分离应用和单一对映体的大规模生产。官能团研究可用于提高对其他类型层析的保留时间和选择性的了解。在分子水平上提高对特定官能团的相互作用和手性识别的科学理解在许多其他领域都有应用，如传感器、生物材料、药物设计和纳米技术。更广泛的影响将出现在对医疗保健至关重要的领域。手性拆分是生产安全和廉价的对映体药物的关键。这项研究将改善研究生和本科生的教学和培训，并可能导致进一步的基础研究和创新的材料和过程。该项目将帮助培养专门从事一个重要技术领域的高级化学工程师。其中一些工程师将从代表性不足的群体中招聘。这项研究将惠及四门研究生和本科生课程：分离、界面工程、热力学和反应工程。该项目还将有助于提高美国工业和美国大学在一个重要的先进技术领域的竞争力。