Activation of small molecules by transition-metal complexes

Small molecule activation has attracted a great deal of inquisitiveness among the inorganic chemistry research community. Especially, transition metal catalysed activation of small molecules (such as CO, CO2 and CH4) that can be used as C1 feedstocks for production of alternative fuels, solvent and for synthesising bulk chemical products of commercial interest. This chapter reviews the role of state-of-the-art quantum chemical modelling in deeper understanding and advancing in this particular arena. A special emphasis has been laid on the strategies adopted in recent times for computationally resolving the experimentally challenging, if not impossible, chemical problems.