Computationally Guided Design of Catalysts for Fluoroolefin Polymerization

特拉华大学化学与生物化学系的Klaus H. Theopold教授在无机、生物无机和有机金属化学项目和国际科学与工程办公室的共同支持下，通过新实施的NSF-DFG项目与德国汉堡大学的Peter M. Burger教授进行了国际合作。他们的项目将侧重于通过配位聚合鉴定氟烯烃同源聚合和共聚合的催化剂。综合合成和表征经验（Theopold集团）以及理论和计算专业知识（Burger集团）所产生的协同效应，将对有机金属和聚合反应产生更深入的基本理解。目标含氟聚合物是高性能聚合物，涵盖广泛的独特应用，包括：电气绝缘，耐化学涂层，密封和衬垫，以及不粘表面。计算引导的活性催化剂的搜索，以产生所需的含氟聚合物，预计将比随机筛选更有效，是一个强大的教育方法，培养新的科学家。参与这项研究的本科生和研究生将通过参加美国和德国实验室之间的交流项目，获得一系列不同的实验和计算技能。除了项目的科学效益外，合作的国际性质为参与的学生提供了有吸引力的机会，让他们体验不同的文化，并在当地和国家化学社区之外建立联系。

Professor Klaus H. Theopold of the Department of Chemistry and Biochemistry at the University of Delaware is jointly supported by the Inorganic, Bioinorganic and Organometallic Chemistry Program and Office of International Science and Engineering to participate in an international collaboration with Professor Peter M. Burger of the University of Hamburg in Germany through the newly implemented NSF-DFG Program. Their project will focus on the identification of catalysts for the homo- and co-polymerization of fluoro-olefins by coordination polymerization. The synergies resulting from the integration of synthetic and characterizational experience (Theopold group) and theoretical and computational expertise (Burger group) and will create a deeper fundamental understanding of the organometallic and polymerization reactivities. The targeted fluoropolymers are high-performance polymers that cover a wide range of unique applications including: electrical insulation, chemically resistant coatings, seals and liners, and non-stick surfaces. The computationally-guided search for active catalysts to produce the desired fluoropolymers is anticipated to be more efficient than random screening and is a powerful educational method for training new scientists. Undergraduate and graduate students involved in this research will gain a diverse set of experimental and computational skills as they participate in the exchange program between the U.S. and German laboratories. Beyond the scientific benefits of the program, the international nature of the cooperation offers attractive opportunities for the participating students to experience a different culture and to make contacts outside their local and national chemistry communities.