Biradical-like Reactive Intermediates

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9318469 Michl Several different areas of research will be explored. Singlet-triplet energy gaps of biradical-like molecules will be determined by matrix-isolation electron energy loss spectroscopy (EELS). Through bond contributions to spin- orbit coupling and the mechanisms of spin density delocalization in saturated radicals and biradicals using molecular orbital theory will be analyzed. New perfluorinated biradical-like species will be prepared under conditions of matrix-isolation and a new approach to selective reactions in matrices will be explored. Automerization between the two Kekule structures of cyclobutadiene will be investigated as well. The results will provide new understanding of the chemical bonding and properties of reactive intermediates, and the role they play in thermal and photochemical reactions. %%% This grant from the Organic Dynamics Program supports the continuing research of Professor Josef Michl at the University of Colorado. Normally, there are a total of four other atoms and pairs of electrons associated with carbon. Carbon radicals are typically reactive intermediates and have a total of three other atoms and pairs of electrons plus one additional electron. Species containing one and two radical sites will be studied by sophisticated spectroscopic methods at low temperatures. Interactions between the two radical sites will be addressed. Calculations of the structure and energy of these species will be carried out as well to complement the experimental results. These results will provide a new understanding of bonding and properties of reactive intermediates, and their role in thermal and photo-initiated reactions. ***