Rama Padavettan

A Computational Outlook on Ascertaining the Reactivity of Transition Metal-Based Olefin Metathesis Catalysts

Density functional theory (DFT) calculations were performed to evaluate the relative efficiencies of Nb-, Mo-, and W-based Schrock-type alkylidene complexes (1–11) in olefin metathesis. The study reveals that catalytic efficiency is strongly governed by the electrostatic nature of the M–C bond. A larger electrostatic...