Chiroptical Spectroscopic Studies on Supramolecular Aggregates

超分子聚集体的手性光学光谱研究

• 批准号: 1464874
• 负责人: Prasad Polavarapu
• 金额: $ 40.5万
• 依托单位: Vanderbilt University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2015
• 资助国家: 美国
• 起止时间: 2015-09-01 至 2020-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1464874&HistoricalAwards=false
• 关键词: Chiroptical; Spectroscopic; Studies; Supramolecular; Aggregates

With this award, the Chemical Structure, Dynamics, and Mechanisms (CSDM-A) Program of the Division of Chemistry is funding Professor Prasad Polavarapu at Vanderbilt University to study "chiral" molecules - that is, molecules with handedness associated with them. Differences in pharmacological activity between a left-handed chiral molecule and its right-handed mirror image make it necessary to isolate these molecules from one another to investigate their properties. Dr. Polavarapu's group specifically studies chiral surfactant molecules which form special aggregate structures with encapsulation properties (used, for example, for drug delivery). They seek improved understanding of the properties of these molecules to enable better control and use. Involvement of students from both Vanderbilt and Tennessee State University through collaboration with Dr. Nsoki Phambu, is expected to provide valuable research training opportunities for undergraduates interested in the STEM disciplines.The work focuses on chiral aggregates based on tartaric acid chemical templates. Recently developed vibrational circular dichroism (VCD) is used to probe the aggregates, along with established electronic circular dichroism (ECD) and optical rotatory dispersion (ORD). Three-dimensional molecular structures of chiral aggregates are determined with these tools and additional data from methods such as electron microscopy and atomic force microscopy. Molecular dynamics simulations provide further understanding of possible structures. Quantum chemical predictions of chiroptical spectroscopic properties and comparison to corresponding experimental observations are used to further unravel the relation between chiral aggregates and their spectroscopic properties. These studies are expected to help establish the relationship between the structures of chiral aggregates and their chiroptical properties. This work is is also expected to better define the analytical capabilities of chiroptical spectroscopic methods for characterizing chiral aggregates.

有了这个奖项，化学划分的化学结构，动力学和机制（CSDM -A）计划是为范德比尔特大学的Prasad Polavarapu教授提供资金，以研究“手性”分子 - 也就是说，与它们相关的分子。左手手性分子及其右手镜像之间的药理学活性的差异使得有必要将这些分子彼此分离以研究它们的性质。 Polavarapu博士的小组专门研究手性表面活性剂分子，这些分子形成具有封装特性的特殊骨料结构（例如，用于药物输送）。他们寻求对这些分子的特性的了解，以更好地控制和使用。通过与Nsoki Phambu博士的合作，范德比尔特和田纳西州立大学的学生的参与预计将为对STEM学科感兴趣的本科生提供宝贵的研究培训机会。该工作重点是基于tart酸化学模板的手性骨料。最近开发的振动圆二色性（VCD）用于探测聚集体，以及已建立的电子圆二色性（ECD）和光旋转色散（ORD）。手性骨料的三维分子结构由这些工具和其他方法（例如电子显微镜和原子力显微镜）确定。分子动力学模拟提供了对可能结构的进一步理解。手学光谱特性的量子化学预测和与相应的实验观测的比较用于进一步揭示手性骨料与光谱特性之间的关系。这些研究有望帮助确定手性骨料结构与其手势特性之间的关系。预计这项工作还可以更好地定义手性光谱方法的分析能力来表征手性骨料。