Catalyst design within asymmetric organocatalysis

The field of organocatalysis, more specifically asymmetric is continuously expanding having grown significantly over the recent years. However, despite this exponential expansion, ability to determine with any degree certainty reaction mechanisms these types reactions fails keep within pace. Due increasing calculation capacity and methods accuracy, computational methodologies have been established as an essential approach in both a predictive supportive role aid synthetic design novel catalysts by enabling prediction catalytic behaviour. This review focused on computationally-led catalyst discussing different theoretical approaches most commonly utilised. article categorized under: Structure Mechanism > Reaction Mechanisms Catalysis Software Quantum Chemistry Computing Algorithms