MRI: Acquisition of a single crystal x-ray diffractometer at UC Merced

MRI：在加州大学默塞德分校购买单晶 X 射线衍射仪

• 批准号: 2216471
• 负责人: Michael Findlater
• 金额: $ 28万
• 依托单位: University of California - Merced
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2022
• 资助国家: 美国
• 起止时间: 2022-09-01 至 2025-08-31
• 项目状态: 未结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=2216471&HistoricalAwards=false
• 关键词: MRI; Acquisition; single; crystal; ray

This award is jointly supported by the Major Research Instrumentation and the Chemistry Research Instrumentation Programs. The University of California - Merced is acquiring a dual-source single crystal diffractometer equipped with Cu and Mo microfocus X-ray sources, Professor Michael Findlater and colleagues Rebeca Arevalo, Mehmet Baykara, Jennifer Lu, Yanbao Ma. 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 impact many areas, including organic and inorganic chemistry, quantum materials, materials chemistry, biochemistry, and catalysis. This instrument is an integral part of teaching as well as research and research training of undergraduate and graduate students in chemistry and biochemistry at this institution. The facility serves as a regional XRD resource benefitting students and faculty from primarily undergraduate institutions within the Central Valley region of California with impacts through active collaborations with researchers California Polytechnic State University, CSU Sate East Bay, CSU State Stanislaus, and Western Oregon University.The award is aimed at enhancing research and education at all levels. Research enabled by the instrument is focused on the synthesis, isolation, characterization, and reactivity of molecular compounds with 1st-row metal elements which exhibit such redox behaviors. The identification of novel structure and bonding has long been a central tenet of molecular inorganic / organometallic chemistry, and SCXRD is an essential characterization tool. More efficient access to crystallographic data helps streamline the development of structural analogues and guide the design of future structural modifications based on rotamer assessment. This is needed of the development of transnitrosylation reactions from novel nitrosoreagents. X-ray crystallography has become much more than a tool for structure determination - it is a technique that allows the exploration of the conformational landscapes of complex molecules in atomic detail. The instrument helps develop new computational tools that enable "multi-conformer" or "ensemble" modeling of crystallographic data, revealing hidden alternative conformations of macromolecules, which is often critical for understanding their functions. Researchers are working on single crystal selection and manipulation for the SCXRD. For material and chemical applications, dry crystal specimen is commonly used in the SCXRD. For biochemical and biological applications, the specimen may stay in aqueous solutions during the SC-XRD measurements. Depending on different applications, either acoustic or optical tweezers are utilized. Water electrolysis is a viable option towards hydrogen production that facilitates the transition into a decarbonized economy. The structures and purity of catalytic materials are Confirmed by XRD results. The discovery that the structure of 2D materials used as solid lubricants has a profound effect on their frictional properties. In particular, MoS2 doped with Re ions exhibits an anomalous, i.e. inverse dependence of friction on number of layers in violation of the seemingly universal trait that friction decreases with increasing number of layers in 2D materials. Structure determination using the instrument is of prime importance for friction research. SCXRD is an essential characterization tool for identifying new phases and structures of quantum materials. SCXRD is used to identify the crystal structure of the synthesized quantum materials and study the evolution of their lattice and phase upon the introduction of heterogeneities. Metal halide perovskites (MHPs) have had a meteoric rise in the last decade as active materials in high-efficiency single junction solar cells. The first and most critical step following synthesis of these materials is SCXRD to ascertain lattice constants and crystal orientation of the MHPS. Without this characterization, any measurement done on these samples have retain considerable uncertainty and do not allow to establish the correlations between composition and optoelectronic behavior. Metal organic frameworks (MOFs), consisting of metal ions and their interlinking organic ligands, can be formed into a highly crystalline porous structure with excellent tunability in both morphology and functionality, which provides an attractive platform to explore unprecedented catalytic activity and selectivity. Characterization of these materials with SCXRD allow understanding where the catalytically active sites are located and how the electrocatalysis occurred on those sites.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.

该奖项由重大研究仪器项目和化学研究仪器项目联合资助。加州大学默塞德分校正在采购一台配备铜和钼微焦点 X 射线源的双源单晶衍射仪，Michael Findlater 教授及其同事 Rebeca Arevalo、Mehmet Baykara、Jennifer Lu、Yanbao Ma。一般来说，X 射线衍射仪可以精确测量分子的完整三维结构，包括键距和角度，并提供有关分子相对于相邻分子的空间排列的准确信息。这里描述的研究影响许多领域，包括有机和无机化学、量子材料、材料化学、生物化学和催化。该仪器是该机构化学和生物化学本科生和研究生教学以及研究和研究培训的一个组成部分。该设施作为区域 XRD 资源，使加州中央谷地区主要本科院校的学生和教师受益，并通过与加州理工州立大学、科罗拉多州立大学东湾分校、科罗拉多州立大学斯坦尼斯洛斯分校和西俄勒冈大学的研究人员的积极合作产生影响。该奖项旨在加强各级研究和教育。该仪器的研究重点是具有此类氧化还原行为的第一行金属元素的分子化合物的合成、分离、表征和反应性。长期以来，新型结构和键合的识别一直是分子无机/有机金属化学的中心原则，而 SCXRD 是一种重要的表征工具。 更有效地获取晶体学数据有助于简化结构类似物的开发，并指导基于旋转异构体评估的未来结构修饰的设计。这是开发新型亚硝基试剂的转亚硝基化反应所需要的。 X 射线晶体学已不仅仅是一种确定结构的工具，它还是一种可以在原子细节中探索复杂分子构象景观的技术。该仪器有助于开发新的计算工具，能够对晶体数据进行“多构象”或“整体”建模，揭示大分子隐藏的替代构象，这对于理解其功能通常至关重要。 研究人员正在致力于 SCXRD 的单晶选择和操作。对于材料和化学应用，SCXRD 中通常使用干晶体样品。对于生化和生物应用，在 SC-XRD 测量过程中样品可能会留在水溶液中。根据不同的应用，可以使用声镊子或光镊子。 水电解是制氢的一种可行选择，有助于向脱碳经济转型。催化材料的结构和纯度通过XRD结果得到证实。 用作固体润滑剂的二维材料的结构对其摩擦性能具有深远影响的发现。特别是，掺杂 Re 离子的 MoS2 表现出反常现象，即摩擦力与层数成反比，这违反了二维材料中摩擦力随着层数增加而减小的看似普遍的特征。使用该仪器确定结构对于摩擦研究至关重要。 SCXRD 是识别量子材料新相和结构的重要表征工具。 SCXRD 用于识别合成量子材料的晶体结构，并研究引入异质性后其晶格和相的演化。 金属卤化物钙钛矿（MHP）作为高效单结太阳能电池的活性材料在过去十年中迅速崛起。合成这些材料后的第一步也是最关键的一步是 SCXRD 以确定 MHPS 的晶格常数和晶体取向。如果没有这种表征，对这些样品进行的任何测量都会保留相当大的不确定性，并且不允许建立成分和光电行为之间的相关性。 金属有机框架（MOF）由金属离子及其互连的有机配体组成，可以形成高度结晶的多孔结构，在形态和功能上具有优异的可调性，这为探索前所未有的催化活性和选择性提供了一个有吸引力的平台。通过 SCXRD 对这些材料进行表征，可以了解催化活性位点的位置以及电催化在这些位点上如何发生。该奖项反映了 NSF 的法定使命，并通过使用基金会的智力价值和更广泛的影响审查标准进行评估，被认为值得支持。