Calculated Properties and Ring-Chain Rearrangements of Triphosphirane (P3H3)

Influence of Ring Strain and Bond Polarization on the Ring Expansion of Phosphorus Homocycles

“…Calculations of ring strain in heterocycles containing P–E bonds (E = O, C, S) have been reported previously by Streubel and shown to be valuable in interpreting the reactivity of these ring systems . By comparison, computational assessments of ring strain in phosphorus homocycles are limited to primary cyclophosphines (PH) n or derivatives with small substituents (e.g., Me). − We have estimated the ring-strain enthalpies in 1 , 2 , [ 3Me ] + , and [ 4Me ] + by means of isodesmic reactions shown in Scheme using dispersion-corrected density functional theory (DFT) calculations. These reactions preserve the number and hybridization of each bond and the molecular charges in the reactants and products .…”