Synthetic, structural and theoretical studies on new aromatic 1,2,4-azadiphosphole ring systems: crystal and molecular structure of P2C2But2NPh

Abstract

Two different synthetic routes to the new aromatic 1,2,4-azadiphosphole ring system P₂C₂Bu^t₂NR (R = Prⁱ, Pr, Ph, MeC₆H₄, Bu^tCH₂ and cyclohexyl) are presented and the planar structure of P₂C₂Bu^t₂NPh, established by a single crystal X-ray diffraction study, is in good agreement with theoretical calculations at the B3LYP/6-311G* level on the parent P₂C₂H₂NH ring.