Organic transformations have predominantly been dominated by homogeneous organometallic catalysts and iridium, nickel, palladium and rhodium are the major players in these catalysis reactions.  These catalysts provide the robust and sustainable solutions to many areas of synthetic chemistry. Owing to the plethora of transition metal catalysed reactions the appropriate computational calculations have become the indispensable tool to acquire the mechanistic insights.  The reaction type, reaction time and percentage yields are mainly controlled by the choice of transition metal, its oxidation state, type of the co-catalyst, additives, ligands and various reaction conditions. All these factors increase the complexity of the reaction paths and the intermediates involved in the catalytic cycle of the reaction and therefore understanding of the mechanism through the computational studies has become inevitable.  Here, we will illustrate the computational methods employed in the mechanistic investigations of homogeneous transition metal in particular nickel and rhodium catalysed organic transformations. These computational studies should provide a precedent for understanding nickel and rhodium catalysed reactions with further modifications at wider scales.<br/>

Computational chemistry in homogeneous transition metal catalysed reactions: A future prospective

255th National Meeting (2018)

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