Exploring steric and electronic parameters of biaryl phosphacycles

Abstract

Electronic and steric properties of the newly developed biaryl phosphacycles were quantified from various experimental and theoretical methods. These include user-friendly and rapid packages such as Solid-G, SambVca, and FindConeAngle for the unique steric parameterisation studies of phospho-selenides. Electronic descriptors derived from the ³¹P–⁷⁷Se coupling constants (¹J_P–Se), C–O stretching frequency (ν_CO), computed bond enthalpies (ΔE), and molecular electrostatic potentials (V_min) exhibited moderate to good correlations.