Chemical Triggers for Magnetic Switching: Discovery and Control of Switching Mechanisms

在这个由化学系化学结构、动力学和机制B项目资助的项目中，科罗拉多州立大学化学系的Matthew Shores教授正在探索可用作分子开关的新型过渡金属络合物。能够以两种明确的磁性状态存在并可靠地在两种磁性状态之间切换的络合物为纳米和分子长度尺度的功能材料开发提供了可能性。除了培养一种针对不发达化学过程的基本方法外，这些结果还将为阴离子传感器、可切换分子磁体和磁共振造影剂的设计原则提供参考。该项目结合了几种综合、测量和计算技术，为参与其中的研究生和本科生提供多样化的培训。该小组在磁性测量和数据解释方面的专业知识将通过与全国各地的无机化学和材料化学研究小组进行的几项正在进行的和新的磁性合作来促进发现。关于自旋交叉络合物和单分子磁体的可切换分子磁体行为已有报道。由于其对环境条件的极端敏感性，对所需特性的精炼变得复杂。为了消除它们发展中的偶然性，肖尔斯的研究旨在破译非共价相互作用对过渡金属络合物局部电子结构的影响。该项目的具体研究目标是通过计算技术开发磁性状态转换的预测模型；改进非共价相互作用的基本原理以帮助设计化学触发器；以及建立与微小扭曲和磁性有关的结构函数关系。该奖项反映了NSF的法定使命，并通过使用基金会的智力优势和更广泛的影响审查标准进行评估，被认为值得支持。

In this project, funded by the Chemical Structure, Dynamics & Mechanisms B Program of the Chemistry Division, Professor Matthew Shores of the Department of Chemistry at Colorado State University is exploring new classes of transition metal complexes that can serve as molecular switches. Complexes that can exist in and reliably switch between two well-defined magnetic states offer the possibility for functional materials development at the nano- and molecular length scales. Along with fostering a fundamental approach to underdeveloped chemical processes, these results will inform design principles of anion sensors, switchable molecular magnets, and magnetic resonance contrast agents. The project combines several synthetic, measurement and computational techniques to provide diverse training for the graduate and undergraduate research students involved. The group’s expertise in magnetic measurements and data interpretation will promote discovery via several ongoing and new magnetic collaborations with inorganic and materials chemistry research groups around the country. Switchable molecular magnet behavior has been reported with respect to spin crossover complexes and single molecule magnets. Refinement of desirable properties is complicated by their extreme sensitivity to environmental conditions. To nullify serendipity in their development, Shores' research aims to decipher the impact of noncovalent interactions on the local electronic structure of transition metal complexes. The specific research goals for this project are the development of predictive models for magnetic state switching through computational techniques; the refinement of the foundational principles of noncovalent interactions to aid in the design of chemical triggers; and the establishment of a structure function relationship with respect to minute distortions and magnetic properties.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.