Functional Design for Reactive Alkali and Alkaline-earth Allyl Complexes

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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.