High-Resolution Crystallographic Studies Using Synchrotron Radiation

使用同步辐射进行高分辨率晶体学研究

• 批准号: 0236317
• 负责人: Philip Coppens
• 金额: $ 54万
• 依托单位: SUNY at Buffalo
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2003
• 资助国家: 美国
• 起止时间: 2003-03-01 至 2009-02-28
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0236317&HistoricalAwards=false
• 关键词: Resolution; Crystallographic; Studies; Using; Synchrotron

The Inorganic, Bioinorganic, and Organometallic Chemistry Program of the Chemistry Division supports Professor Philip Coppens, Chemistry Department, State University of New York at Buffalo, for high-resolution crystallographic studies using synchrotron radiation. The geometry of light-induced metastable states and highly reactive transient species will be probed using both steady-state and time-resolved crystallography. The work will contribute to the understanding of the nature of photoinduced molecular excited states and to elucidating geometry changes that occur during electron transfer in transition metal complexes. A second component of the research is the experimental mapping of charge density distribution in solids and the interpretation of these data in terms of chemical bonding within and between molecules. The high-brightness of the Advanced Photon Source at Argonne National Laboratory will be combined with area detectors to allow rapid X-ray data collection on small crystallites of dimensions of 50 micron and less. Very low-temperature single crystal techniques are to be applied for data collection in each stage of the project. The experimental work is to be complemented by extensive theoretical calculations on both molecules and solids, using supercomputer facilities available to the project, and by spectroscopic measurement of the absorption and emission spectra of the systems under investigation.X-ray diffraction is well-known as the sine qua non of structure-determining tools, capable of measuring extremely small changes in molecular geometry. However, this technique only measures stable structures. This work exploits innovations that allow x-ray crystallography to determine structural changes in molecules that occur on fast timescales. Knowledge that is gained about the interaction of radiation with matter in the solid state will underpin future applications in materials science and technology. This work involves much collaboration and provides a unique training ground for young scientists. An international collaboration with the Slovak University of Technology will benefit the efforts of both countries to advance research in this area. To aid in the utilization of the techniques used in this study, software will be developed and made available to the wider scientific community.

化学部的无机化学、生物无机化学和金属有机化学项目支持纽约州立大学布法罗分校化学系菲利普·科彭斯教授使用同步辐射进行高分辨率结晶学研究。我们将使用稳态和时间分辨结晶学来探索光诱导亚稳态和高活性瞬变物种的几何结构。这项工作将有助于理解光诱导分子激发态的性质，并有助于阐明过渡金属络合物在电子转移过程中发生的几何变化。这项研究的第二个组成部分是固体中电荷密度分布的实验图谱，并根据分子内和分子之间的化学键解释这些数据。阿贡国家实验室的先进光子源的高亮度将与区域探测器相结合，以便快速收集尺寸为50微米或更小的小晶体的X射线数据。在项目的各个阶段都将采用超低温单晶技术进行数据采集。这项实验工作将得到对分子和固体的广泛理论计算的补充，使用该项目可用的超级计算机设备，并通过对正在研究的系统的吸收和发射光谱的光谱测量来补充。X射线衍射是众所周知的结构确定工具的必备条件，能够测量分子几何结构的极小变化。然而，这项技术只测量稳定的结构。这项工作利用了创新，使X射线结晶学能够确定发生在快速时间尺度上的分子的结构变化。关于辐射与固态物质相互作用的知识将为未来在材料科学和技术中的应用奠定基础。这项工作涉及大量合作，并为年轻科学家提供了一个独特的培训场所。与斯洛伐克技术大学的国际合作将有利于两国推进这一领域研究的努力。为了帮助利用这项研究中使用的技术，将开发软件并向更广泛的科学界提供。