Functional Design for Reactive Alkali and Alkaline-earth Allyl Complexes

范德比尔特大学的Timothy Hanusa教授在无机、生物无机和有机金属化学项目的支持下，开发了由空间体积大的烯丙基配体协调的碱和碱土试剂的化学。采用密度泛函理论的计算研究被用于探测这些烯丙基配合物的sigma和pi键的几何形状。1、2族和12族金属的结合允许金属半径的系统变化，阴离子烯丙基配合物正在探索用于离子传输和聚合催化剂。碱金属和碱土金属具有巨大的技术和生物重要性。该奖项支持的研究生参加范德比尔特学生科学志愿者项目，为纳什维尔的中学生提供探究式科学活动。理论和具有挑战性的实验技术的结合是这个项目不可或缺的，为未来的化学家提供了极好的培训。

Professor Timothy Hanusa of Vanderbilt University is supported by the Inorganic, Bioinorganic and Organometallic Chemistry program to develop the chemistry of alkali and alkaline earth reagents coordinated by sterically bulky allyl ligands. Computational studies employing density functional theory are being used to probe the sigma and pi bonding geometries of these allyl complexes. The combination of Groups 1 and 2 and Group 12 metals allows for systematic variation of the metal radius, and anionic allyl complexes are being explored for use in ion transport and as polymerization catalysts.The alkali and alkaline earth metals are of enormous technological and biological importance. Graduate students supported by this award participate in the Vanderbilt Student Volunteers for Science program and provide inquiry-based science activities for middle school students in Nashville. The combination of theory and challenging experimental techniques that are integral to this project provide excellent training for future chemists.