The phosphaethynolate anion reacts with unsaturated bonds: DFT investigations into [2+2], [3+2] and [4+2] cycloadditions

Abstract

Density functional theory (DFT) calculations were carried out to investigate the [2+2], [3+2] and [4+2] cycloadditions of the phosphaethynolate anion (PCO−). The results reveal that the electronic properties of different unsaturated compounds play a crucial role in reactivity and regioselectivity. © Partner Organisations 2014.