This award of the Professional Opportunities for Women in Research and Education (POWRE) program funded through the MPS Office of Multidisciplinary Activities (OMA) supports the research and educational activities of Professor Michelle Francl of Bryn Mawr College. This award provides funding for the PI to collaborate with Professor Laurie Butler at the University of Chicago, enabling her to expand her research experience into the relatively unexplored area of main-group organometallic excited-state chemistry. Ab initio molecular orbital theory will be used to explore transition structures corresponding to the polar and single-electron-transfer (SET) pathways for the reaction of simple alkyl aluminum (III) compounds with various carbonyl-containing substrates. The gap between adiabatic surfaces at both types of transition structures will be estimated using virtual-orbital configuration-interaction methods. Structural comparison of the transition states and trends in gaps between surfaces will assist in elucidating the key structural and electronic features governing competition between the two mechanisms
The opportunity afforded through the POWRE program will enhance Professor Francl's research potential as well as her educational mentoring of undergraduate, graduate, and postdoctoral scientists. Through the work supported here, the PI will develop research experience in a new area. Understanding the factors which control reactivity can lead to rationally designed selective reagents for organic and organometallic synthesis. The results of this research can ultimately have considerable impact on costs and complexity in commercial chemical processing.
