RII Track-4: The Rational Design of Higher Energy Barrier Molecular Magnets

大数据处理需要存储大量的信息。因此，单分子磁体具有成为高密度信息存储载体的巨大潜力。目前，单分子磁体仍然限制在零下190摄氏度的温度下工作。该奖项支持进一步提高单分子磁体工作温度所需的设计原则的基本理解。由于需要了解这些分子的基本特性，路易斯安那理工学院的PI将利用德克萨斯农工大学（TAMU）的资源和专业知识。有了这笔奖学金，PI和合作者将合成新的单分子磁体，并表征它们的结构和磁性。TAMU的设施对这项工作的成功至关重要。TAMU拥有实现该项目的科学目标所需的必要的空气敏感设备和表征设施。随着PI在路易斯安那理工大学（LATech）的实验室与TAMU之间的进一步合作，LATech的出版物产量和研究效率将会增加。该奖项还将加强路易斯安那州北部地区学生在化学科学方面的培训、教育和研究机会。本研究的科学目标是通过系统地提高磁各向异性和减少磁化的量子隧道效应来合理设计具有更高阻断温度的单分子磁体（SMMs）。PI计划通过系统地研究普遍存在的β -二酮酸家族配体对smm磁性能的电子效应，来探索单分子磁体的结构-功能关系。新的具有三吡啶和醌基团的自由基阴离子配体将与4d/5d金属和4f金属离子配位。偶氮苯胺衍生物与金属离子的磁偶联增强，也将被合成并用作配体来还原QTM。混合金属配合物的全光谱和计算研究的第一个例子将增强我们对增加单轴磁各向异性和减少QTM所需的设计原则的理解。最终，这些知识将导致合理设计具有更高能量势垒和更高阻塞温度的新型smm。TAMU将提供手套箱和施连克线，以进行该项目所需的合成和表征配合物所需的空气敏感化学。TAMU还拥有必要的表征设备，如SQUID磁力计，单晶x射线衍射，电子顺磁共振（EPR）和核磁共振（NMR）光谱仪，现场。该工程能否顺利进行，以及能否合理设计具有较高热能垒的smm，关键在于设备的先进程度。该奖项反映了美国国家科学基金会的法定使命，并通过使用基金会的知识价值和更广泛的影响审查标准进行评估，被认为值得支持。

Big data processes require the storing of substantial amounts of information. For this reason, single molecule magnets have great potential to be a vehicle for high-density information storage. Currently, single molecule magnets remain limited to operating under temperatures of minus 190 degrees Celsius. This award supports furthering the fundamental understanding of the design principles needed for increasing the operating temperature of single molecule magnets. Because of the need to understand the fundamental properties of these molecules, the PI from Louisiana Tech will utilize the resources and expertise available at Texas A&M University (TAMU). With this fellowship, the PI and collaborators will synthesize new single molecule magnets and characterize their structure and magnetic properties. The facilities of TAMU will be critical to the success of this work. TAMU has the necessary air-sensitive equipment and the characterization facilities needed to achieve the scientific objectives of this project. With further collaborations sustained between the PI's laboratory at Louisiana Tech University (LATech) and TAMU, there will be increased publication output and research productivity at LATech. This award will also enhance the training, education and research opportunities for students in the Northern Louisiana region in the chemical sciences. The scientific objective for this fellowship is to rationally design single molecule magnets (SMMs) with higher blocking temperatures through systematically increasing magnetoanisotropy and reducing quantum tunneling of the magnetization (QTM). The PI plans to probe the structure-function relationship of single molecule magnets through systematically investigating the electronic effects of the ubiquitous beta-diketonate family of ligands on the magnetic properties of SMMs. New radical anion ligands with terpyridine and quinone moieties will be coordinated to both 4d/5d metals and 4f metal ions. Azophenine derivatives, with increased magnetic coupling to metal ions, will also be synthesized and used as ligands to reduce QTM. The first examples of full spectroscopic and computational investigations of mixed metal complexes will enhance our understanding of the design principles needed for increasing uniaxial magnetoanisotropy and for reducing QTM. Ultimately, this knowledge will lead to the rational design of new SMMs that have increased energy barriers and higher blocking temperatures. TAMU will provide the glove boxes and Schlenk lines needed to conduct air-sensitive chemistry necessary for synthesizing and characterizing the complexes for this project. TAMU also has the necessary characterization equipment, such as a SQUID magnetometer, single crystal X-ray diffraction, electron paramagnetic resonance (EPR) and nuclear magnetic resonance (NMR) spectrometers, on site. The advanced facilities at TAMU are crucial to the success of the project and to the rational design of SMMs with higher thermal energy barriers.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.