Density Functional Theory Calculations of the Barrier to Atropisomerism of a Dibenzo[d,f][1, 3, 2]dioxaphosphepin Moiety: a Tool for Rational Ligand Design

Density functional theory calculations yield reasonable values for the barrier to atropisomerism in a dibenzo[d, f][1, 3, 2]dioxaphosphepin moiety of diphosphite ligands and thus provide an energetic criterion for falsification of hypothetical stable stereoisomers in rational ligand design.