Electronic Structure Studies of Magnetic Donor-Acceptor Biradical Systems Related to Molecular Electronics

与分子电子学相关的磁性供体-受体双自由基系统的电子结构研究

• 批准号: 0616190
• 负责人: Martin Kirk
• 金额: $ 37.5万
• 依托单位: University of New Mexico
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2006
• 资助国家: 美国
• 起止时间: 2006-08-15 至 2010-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0616190&HistoricalAwards=false
• 关键词: Electronic; Structure; Studies; Magnetic; Donor

This award in the Inorganic, Bioinorganic and Organometallic Chemistry program supports research by Professor Martin L. Kirk at the University of New Mexico to study the electronic structure of donor-acceptor (D-A) and D-bridge-A biradicals related to molecular electronic applications through a combined spectroscopic and magnetic approach. The D-A systems are ground state analogues of the charge separated state generated in photoinduced electron transfer processes, and have direct relevance to various magnetic electron transport conduits, including molecular rectifiers and spintronic devices. The focus is on the use of D-A biradicals to facilitate strong donor-acceptor electronic coupling and ferromagnetic exchange interactions. The primary goals are to: (1) understand excited state contributions to the electronic structure of donor-acceptor biradicals, (2) determine the magnitude of Hab as a function of the bridge fragment, and evaluate the potential of D-A biradicals as key components in PET, molecular electron transport, and molecular recification systems, and (3) probe the degree of valence delocalization in high-spin, mixed-valent, valence tautomeric metalloorganic systems. These systems possess mixed-valent ligands, display intervalent ligand-to-ligand charge transfer transitions, and will provide a fundamental understanding of highly efficient, long-range electron transfer phenomena in metallo-organic conduits. The goals and objectives of this proposal will contribute to a more detailed understanding of complex D-A bonding interactions, which should aid in the design of multifunctional supramolecular systems that may function as vital components in magnetic, photoactive, conducting, electroactive, switchable, and spintronic devices. UNM represents a wide cross-section of cultures and backgrounds, with minority enrollment representing 49.3% of the student body. The Inorganic Cluster at UNM has recruited and retained a proportionately high degree of minority and under-represented students. The combination of spectroscopy, magnetism, synthesis, and theory provide a fertile learning and training experience for undergraduates, graduates, and postdoctorals. Interactions with Los Alamos (LANL) enhances the learning and training potential by exposing students to specialized facilities and an alternative research environment.

这个无机、生物无机和有机金属化学项目的奖项支持新墨西哥大学的Martin L. Kirk教授的研究，通过结合光谱和磁性方法研究与分子电子应用相关的供体-受体（D-A）和d -桥-a双基的电子结构。D-A系统是光诱导电子转移过程中产生的电荷分离状态的基态类似物，并且与各种磁性电子传输管道（包括分子整流器和自旋电子器件）直接相关。重点是利用D-A双基促进强供体-受体电子耦合和铁磁交换相互作用。主要目标是：(1)了解激发态对供体-受体双基电子结构的贡献；(2)确定Hab的大小作为桥片段的函数，并评估D-A双基作为PET，分子电子传递和分子再化系统中的关键组分的潜力；(3)探测高自旋，混合价，价互变异构金属有机系统中的价离域程度。这些系统具有混合价配体，显示配体到配体的价间电荷转移转变，并将为金属有机管道中高效，远程电子转移现象提供基本理解。本提案的目标和目的将有助于更详细地了解复杂的D-A键相互作用，这将有助于设计多功能超分子系统，这些系统可能在磁性、光活性、导电、电活性、可开关和自旋电子器件中发挥重要作用。新墨西哥大学代表了广泛的文化和背景，少数民族入学率占学生总数的49.3%。新墨西哥大学的无机集群招收并保留了比例较高的少数民族和代表性不足的学生。光谱学、磁学、合成和理论的结合为本科生、研究生和博士后提供了丰富的学习和培训经验。与洛斯阿拉莫斯国家实验室（Los Alamos）的互动通过让学生接触专业设施和替代研究环境，提高了学习和培训潜力。