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: 9981864
• 负责人: Philip Coppens
• 金额: $ 55.1万
• 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: 2000
• 资助国家: 美国
• 起止时间: 2000-03-01 至 2003-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9981864&HistoricalAwards=false
• 关键词: Resolution; Crystallographic; Studies; using; Synchrotron

Professor Philip Coppens of the State University of New York at Buffalo is funded by the Experimental Physical Chemistry program to perform technique development in X-ray diffraction with a strong theoretical component. Transition metal compounds will serve as model systems. Time-resolved crystallography will be performed on a microsecond timescale, allowing structural characterization of short-lived photo-intermediates. Another major area of innovation is the determination of charge distributions in crystals. Thus, static diffraction structure data is supplemented with charge density and polarizability information, and density functional theory is performed to enhance understanding of the experiments. X-ray diffraction is well-known as the sine qua non of structure-determining tools, capable of measuring extremely small changes in molecular geometry. Despite being a mature field, X-ray diffraction is enhanced by this work, which presents innovations that will expand the knowledge of electronic structures of matter and the 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. International collaboration with the Slovak University of Technology will benefit the efforts of both countries to advance research in this area.

位于布法罗的纽约州立大学的Philip Coppens教授受到实验物理化学项目的资助，进行具有强大理论成分的X射线衍射技术开发。 过渡金属化合物将作为模型系统。 时间分辨晶体学将在微秒时间尺度上进行，允许对短寿命光中间体进行结构表征。 另一个主要的创新领域是确定晶体中的电荷分布。因此，静态衍射结构数据补充了电荷密度和极化率信息，并进行密度泛函理论，以提高对实验的理解。 X射线衍射是众所周知的结构测定工具的必要条件，能够测量分子几何形状的极小变化。 尽管X射线衍射是一个成熟的领域，但这项工作增强了X射线衍射，它提出了创新，将扩展物质电子结构的知识和在快速时间尺度上发生的分子结构变化。 关于辐射与固态物质相互作用的知识将成为材料科学和技术未来应用的基础。 与斯洛伐克理工大学的国际合作将有利于两国推进这一领域研究的努力。