Chapter 5 - Mechanistic Insights and Computational Prediction of Base Metal Pincer Complexes for Catalytic Hydrogenation and Dehydrogenation Reactions

Abstract

Metal pincer complexes have exhibited excellent catalytic properties in fundamentally important hydrogenation and dehydrogenation reactions. However, the development of low-cost and high-efficiency base metal pincer complexes for such reactions is still a big challenge in organometallic chemistry and catalysis. Computational chemistry methods, especially the density functional theory, can contribute much more to our knowledge about the essence of chemical reactions and has become an indispensable tool for understanding mechanistic insights and predicting new structures and reactions. In this chapter, we would like to introduce some of our mechanistic studies of the hydrogenation of carbonyl compounds and dehydrogenation of alcohols catalyzed by metal pincer complexes, as well as our computational design of iron, cobalt, and manganese pincer complexes as potential catalysts for various hydrogenation and dehydrogenation reactions.