Chemical Appl of Vibrational Circular Dichroism Spectroscopy

振动圆二色光谱的化学应用

• 批准号: 9902832
• 负责人: Philip Stephens
• 金额: $ 32.99万
• 依托单位: University of Southern California
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 1999
• 资助国家: 美国
• 起止时间: 1999-08-15 至 2003-01-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9902832&HistoricalAwards=false
• 关键词: Chemical; Appl; Vibrational; Circular; Dichroism

In this project supported by the Experimental Physical Chemistry Program of the Chemistry Division, Philip Stephens of the University of Southern California will use experimental and theoretical methods to help develop vibrational circular dichroism spectroscopy (VCD) for applications to a variety of chemical systems. Initial studies will calibrate the accuracy of Density Functional Theory (DFT) methodology for large molecules (80-200 atoms) and transition metal-containing molecules. In addition the reliability of continuum dielectric methods for including solvent effects on predicted structures and spectra will be examined. Specific stereochemical problems dealing with the determination of absolute configuration (AC) and conformational analysis (CA) will be addressed. Applications of VCD will be developed in several focussed areas, including supramolecular structure, metal-containing molecules, chiral polymers, and isotopic effects. Vibrational circular dichroism spectroscopy serves as both an analytical tool and a structural tool. That is, this technique can be used both to identify and characterize chemical systems as well as to determine the three-dimensional structure of the molecules under study. A large fraction of applications to date have involved biochemical systems, such as peptides, proteins, nucleotides and nucleic acids. In this project the use of VCD will be extended to studying other types of chemical systems, such as organometallic catalysts. The results of this project will likely be useful in the chemical and pharmaceutical industries.

在这个由化学系实验物理化学项目支持的项目中，南加州大学的Philip Stephens将使用实验和理论方法来帮助开发振动圆二色性光谱（VCD），以应用于各种化学系统。 初步研究将校准密度泛函理论（DFT）方法对大分子（80-200个原子）和含过渡金属分子的准确性。 此外，连续介质方法的可靠性，包括溶剂对预测的结构和光谱的影响将被检查。 具体的立体化学问题处理的确定绝对构型（AC）和构象分析（CA）将得到解决。 VCD的应用将在几个重点领域，包括超分子结构，含金属分子，手性聚合物和同位素效应。 振动圆二色光谱既是一种分析工具，也是一种结构工具。 也就是说，这种技术既可用于识别和表征化学系统，也可用于确定所研究分子的三维结构。 迄今为止，大部分应用涉及生物化学系统，如肽、蛋白质、核苷酸和核酸。 在这个项目中，VCD的使用将扩展到研究其他类型的化学体系，如有机金属催化剂。 该项目的成果可能对化学和制药工业有用。