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.

该奖项由主要的研究工具和化学研究工具计划共同支持。加利福尼亚大学 - 默塞德（University of Merced）正在收购配备CU和MO MICROFOCUS X射线源的双源单晶衍射仪，Michael Findlater教授和同事Rebeca Arevalo，Mehmet Baykara，Mehmet Baykara，Jennifer Lu，MA。通常，X射线衍射仪可以准确，精确地测量分子的完整三维结构，包括键距离和角度，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了许多领域，包括有机和无机化学，量子材料，材料化学，生物化学和催化。该工具是该机构化学和生物化学的本科生和研究生的教学和研究培训的组成部分。该设施是一种区域XRD资源，使加利福尼亚州中部山谷地区主要机构的学生和教职员工受益匪浅，并通过与研究人员与加州理工学院州立大学，CSU SATE East Bay，CSU州斯坦尼斯洛斯和西俄勒冈大学的积极合作产生影响。该仪器启用的研究集中于具有表现出这种氧化还原行为的第一行金属元件的分子化合物的合成，隔离，表征和反应性。长期以来，新结构和键合的鉴定一直是分子无机 /有机金属化学的中心宗旨，而SCXRD是一种必不可少的特征工具。 更有效地访问晶体学数据有助于简化结构类似物的开发，并根据旋转器评估指导未来结构修饰的设计。这是从新硝基反应的转硝化反应发展所需的。 X射线晶体学已成为确定结构的工具，这是一种允许在原子细节中探索复杂分子的构象景观的技术。该仪器有助于开发新的计算工具，以启用晶体学数据的“多构造器”或“集合”建模，从而揭示了大分子的隐藏替代构象，这通常对于理解其功能至关重要。 研究人员正在研究SCXRD的单晶选择和操纵。对于材料和化学应用，干燥的晶体标本通常在SCXRD中使用。对于生化和生物学应用，在SC-XRD测量过程中，样品可以留在水溶液中。根据不同的应用，使用声学或光学镊子。 水电解是氢生产的可行选择，可促进过渡到脱碳经济的过渡。 XRD结果证实了催化材料的结构和纯度。 发现用作固体润滑剂的2D材料的结构对其摩擦特性具有深远的影响。特别是，用Re离子掺杂的MOS2表现出异常的，即摩擦对层数的逆依赖性违反了看似普遍的特征，即摩擦在2D材料中随着层数的增加而降低。使用该仪器的结构确定对于摩擦研究至关重要。 SCXRD是用于识别量子材料的新阶段和结构的基本特征工具。 SCXRD用于识别合成量子材料的晶体结构，并在引入异质性时研究其晶格和相位的演变。 在过去的十年中，金属卤化物钙钛矿（MHP）在高效单连接太阳能电池中的活性材料中迅速上升。这些材料合成后的第一个也是最关键的步骤是确定MHP的晶格常数和晶体方向。没有这种表征，对这些样品进行的任何测量都保留了相当大的不确定性，并且不允许建立组成与光电行为之间的相关性。 金属有机框架（MOFS），由金属离子及其相互连接的有机配体组成，可以形成高度结晶的多孔结构，在形态和功能方面具有出色的可调性，这为探索前所未有的催化活性和选择性提供了有吸引力的平台。用SCXRD表征这些材料，允许了解催化活性位点的位置以及在这些站点上如何发生电催化的位置。该奖项反映了NSF的法定任务，并被认为是值得通过基金会的智力优点和更广泛影响的审查标准来评估的。