High Resolution Crystallographic Studies using Synchrotron Radiation

纽约州立大学布法罗分校的Philip Coppens教授由实验物理化学项目资助，从事x射线衍射的技术开发，具有很强的理论成分。过渡金属化合物将作为模型体系。时间分辨晶体学将在微秒时间尺度上进行，允许短寿命光中间体的结构表征。另一个主要的创新领域是晶体中电荷分布的测定。因此，静态衍射结构数据补充了电荷密度和极化率信息，并通过密度泛函理论来增强对实验的理解。x射线衍射是众所周知的结构测定工具的必要条件，能够测量分子几何结构的极小变化。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，将扩展物质的电子结构和分子在快速时间尺度上发生的结构变化的知识。关于固态辐射与物质相互作用的知识将为材料科学和技术的未来应用奠定基础。与斯洛伐克理工大学的国际合作将有利于两国在这一领域推进研究的努力。

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.