A computational study have been performed to understand the  mechanistic details of oxygen transfer reactions carried out by transition metal complexes with a particular emphasis on Schiff base and porphyrin transition metal complexes of Group VII (Co and Rh) containing oxygen transfer agent such as nitro ligands. Previous experimental studies of these system showed that the most critical step consisted of oxygen atom transfer from a nitro ligand to organic substrates  such as olefins. Computations have been performed using density functional theory with similar conditions of temperature and solvent as reported by Mares and coworkers. The main purpose of this study is to understand the role of Pd(II) as a possible olefin activator, and to assess the feasibility for the formation of bimetallic intermediates and various transition states involved in the reaction. In addition, we would like to investigate how the choice of reactants affect the energetics of reaction that lead to preference of either epoxide or aldehyde/ketone formation.

Non-oxo complexes as oxygen transfer agents for oxidation of organic substrates. A computational study

255th National Meeting (2018)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.