MRI: Acquisition of a Diffractometer for Research in Energy and Materials

凭借主要研究仪器（MRI）和化学研究仪器和设施（CRIF）计划的这一奖项，加州戴维斯大学将获得一台带有灵敏探测器的X射线衍射仪。一般来说，X射线衍射仪允许准确和精确地测量分子的完整三维结构，包括键距和角度，并提供关于分子相对于相邻分子的空间排列的准确信息。这里描述的研究将影响许多领域，包括有机和无机化学，材料化学，能源研究和生物化学。该仪器将成为化学研究生和本科生以及博士后研究员的教学和研究培训的一个组成部分。将建立一个外展中心，使教育和研究机构能够收集衍射数据，并以最低的成本提供晶体结构测定方面的帮助。年度晶体学研讨会将用于教育潜在用户，并通过用户反馈评估中心的有效性。该奖项旨在加强各级研究和教育，特别是在以下领域：（a）控制金属配合物的电子结构，利用地球上丰富的具有不成对电子的金属配合物进行催化转化，将二氧化碳和氮气转化为有用的化学品;（B）研究富勒烯化学和富勒烯中的分子内和分子间键合相互作用;（c）理解低配位过渡金属络合物的磁性行为，所述络合物可表现出强自旋-轨道耦合和高零场分裂;（d）开发基于层状和链状Fe-Se结构的超导体和磁性材料;（e）设计能够利用复杂无机固体将废热转换成有用电能的热电材料;和（f）研究凹的、半球形的或完全封闭的壳体、自组织分子系统和用于电活性聚合物的掺杂剂的化学。

With this award from the Major Research Instrumentation (MRI) and Chemistry Research Instrumentation and Facilities (CRIF) programs, the University of California Davis will acquire an X-ray diffractometer with a sensitive detector. In general, an X-ray diffractometer allows accurate and precise measurements of the full three-dimensional structure of a molecule, including bond distances and angles, and provides accurate information about the spatial arrangement of a molecule relative to neighboring molecules. The studies described here will impact a number of areas, including organic and inorganic chemistry, materials chemistry, energy research and biochemistry. This instrument will be an integral part of teaching as well as research and research training of chemistry graduate and undergraduate students as well as postdoctoral fellows. An outreach center will be created to enable education and research institutions to collect diffraction data and provide help with crystal structure determination, at minimal cost. Annual crystallography workshops will be used to educate potential users and assess the effectiveness of the Center through user feedback.The award is aimed at enhancing research and education at all levels, especially in areas such as (a) controlling the electronic structures of metal complexes to enable catalytic transformations utilizing earth abundant metal complexes with unpaired electrons to convert carbon dioxide and nitrogen into useful chemicals; (b) investigating fullerene chemistry and intra- and inter-molecular bonding interactions in fullerenes; (c) understanding the magnetic behavior of low coordinate transition metal complexes that can exhibit strong spin-orbit coupling and high zero-field splitting; (d) developing superconductors and magnetic materials based on layered and chained Fe-Se structures; (e) designing thermoelectric materials capable of converting waste heat into useful electric energy utilizing complex inorganic solids; and (f) studying the chemistry of concave, hemispherical, or completely closed shell bodies, self-organized molecular systems, and dopants for electroactive polymers.