• My research addresses issues related to the theory of reactivity in organo alkali and organo transition metal chemistry. In simple words, I attempt to understand the origin of the activation barriers in organometallic reactions at the most fundamental level, and I try to find means to manipulate such barriers. I consider problems of practical interest to synthesis and homogeneous catalysis. My research involves both undergraduate and MS students, and has been supported by grants from the University Research Board at AUB and by the Lebanese National Council for Scientific Research. Two examples of studies under current consideration are:

• Free radical reactions: The addition reactions of free alkyl or alkoxy radicals to unsaturated substrates such as CO and alkenes are important in synthetic and polymer chemistry. Such reactions are known to encounter an intriguing activation barrier, interpretation of which has been a challenging subject for experimental and theoretical research. The ability to manipulate the characteristic reactivity patterns of radical reactions can be important from both fundamental and practical perspectives. We have been using electronic structure methods to explore the scope by which coordination of unsaturated organic substrates to transition metal fragments may modify their radical addition reactions. We made some novel predictions in this area that we are currently seeking to verify by experimental means.

• Competitive reactions: Stoichiometric and catalytic transformations in transition metal chemistry always involve a series of consecutive elementary reactions. Rational design of new reagents or catalysts ultimately depends on good understanding of the factors that control the kinetics and thermodynamics of such reactions. We conduct systematic structure-activity studies of C-H and H2 addition and followed by hydride and alkly insertion reactions in the contexts of alkane carbonylation and dehydrogenation by various classes of chemically relevant transition metal complexes. The idea here is to investigate if there are certain electronic conditions that allow all of these steps to be kinetically favored in the same system.

Selected Publications