Gated Molecular Encapsulation and Reactivity

门控分子封装和反应性

• 批准号: 1012146
• 负责人: Jovica Badjic
• 金额: $ 39.5万
• 依托单位: Ohio State University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2010
• 资助国家: 美国
• 起止时间: 2010-09-15 至 2013-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1012146&HistoricalAwards=false
• 关键词: Gated; Molecular; Encapsulation; Reactivity

The Chemical Structure, Dynamics and Mechanisms Program supports Professor Jovica Badjic of Ohio State University for a project that will examine the utility of a new series of dynamic receptors - gated molecular baskets for developing concepts pertaining to an effective control of chemical reactivity in confined environments. Using computational and experimental tools, the researchers aim to understand and quantify the trafficking of multiple (more than one) molecules to and from molecular baskets, as well as to propose two new, self-assembling and folding, frameworks for controlling the dynamics of hosts and thereby the kinetics of molecular encapsulation. They also aim to gain kinetic control of the recognition by which chiral molecules enter/exit gated molecular hosts. The regulation of such kinetic discrimination via gating is important for developing methods for discriminating stereoisomeric compounds using artificial hosts and investigating a conventional kinetic resolution of enantiomers. This research will also focus on understanding the importance of molecular encapsulation and gating for catalytic oxidation of hydrocarbons. Porphyrin-based baskets will be synthesized and used as models to optimize the oxidation of alkenes and activation of C-H bonds in alkanes that are selectively encapsulated inside the cavity of these novel hosts.Professor Jovica Badjic will attempt to understand the catalytic activation of C-H bonds, which will allow the effective conversion of feedstock chemicals into valuable products. This study will benefit society by creating ways for more effective utilization of our carbon-based energy resources. The proposed research provides excellent training of students and postdocs in challenging syntheses, in organic spectroscopy, kinetics, thermodynamics and computational chemistry and will prepare these students for future careers in academia or industry. The proposed program is designed to align research and teaching by increasing students' awareness of the challenges that our society faces in utilizing limited energy resources. The program will help students to recognize research opportunities that the field of supramolecular chemistry offers toward creating more sophisticated catalysts with a mode of action resembling enzymes. As a part of their diversity plan that focuses on increasing the number of underrepresented minorities (URM) and women on the faculty and in their graduate program, the PI will host an undergraduate student from Alabama A&M University, an historically Black university. The student will be offered a stipend and spend a summer in Professor Badjic's research group to gain research experience.

化学结构，动力学和机制计划支持俄亥俄州州立大学的Jovica Badjic教授的一个项目，该项目将研究一系列新的动态受体门控分子篮的实用性，用于开发有关在密闭环境中有效控制化学反应性的概念。使用计算和实验工具，研究人员的目标是了解和量化多个（不止一个）分子进出分子篮的运输，并提出两个新的自组装和折叠框架，用于控制宿主的动力学，从而控制分子封装的动力学。它们还旨在获得对手性分子进入/退出门控分子宿主的识别的动力学控制。通过门控调控这种动力学鉴别对于开发使用人工宿主鉴别立体异构化合物的方法和研究对映体的常规动力学拆分是重要的。这项研究还将侧重于了解分子封装和门控对烃类催化氧化的重要性。基于卟啉的篮子将被合成并用作优化烯烃氧化和烷烃中C-H键活化的模型，这些烷烃选择性地封装在这些新型宿主的空腔内。Jovica Badjic教授将尝试了解C-H键的催化活化，这将使原料化学品有效转化为有价值的产品。这项研究将通过创造更有效地利用我们的碳基能源资源的方法来造福社会。拟议的研究为学生和博士后提供了具有挑战性的合成，有机光谱学，动力学，热力学和计算化学方面的优秀培训，并将为这些学生未来在学术界或工业界的职业生涯做好准备。该计划旨在通过提高学生对我们社会在利用有限能源方面面临的挑战的认识来调整研究和教学。该计划将帮助学生认识到超分子化学领域提供的研究机会，以创造具有类似酶的作用模式的更复杂的催化剂。作为其多元化计划的一部分，该计划的重点是增加教师和研究生课程中代表性不足的少数民族（URM）和妇女的数量，PI将接待来自亚拉巴马A M大学的本科生，这是一所历史上的黑人大学。学生将获得助学金，并在Badjic教授的研究小组度过一个夏天，以获得研究经验。