Exploring steric and electronic parameters of biaryl phosphacycles

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, Samb V ca, and FindConeAngle for the unique steric parameterisation studies of phospho-selenides. Electronic descriptors derived from the 31 P- 77 Se coupling constants ( 1 J P-Se ), C-O stretching frequency ( ν CO ), computed bond enthalpies (Δ E ), and molecular electrostatic potentials ( V min ) exhibited moderate to good correlations. Steric and electronic parameters of the newly developed biaryl phosphacycles derived from the phobane[3.3.1] (Phob) and phosphatrioxa-adamantane (Cg) moieties were quantified from various experimental and theoretical methods.