Fig. 2: Syntheses, Solid-state structure and theoretical studies of 3.
From: An isolable phosphaalumene(3) capable of small molecule activation via unique modes of reactivity
a Syntheses of 3 from bisphosphrane-fused anthracene 1 or phospha-Wittig reagent 2 with DippNacNacM (M = Al, Ar = 3,5-dimethylphenyl, *indicates NMR yield). b Solid-state structure of 3 (Hydrogen atoms and solvent molecules are omitted for clarity; Thermal ellipsoids are set at the 50% probability level). c Selected frontier molecular orbitals of 3 (DFT calculations were performed at the PBE0-D3(BJ)/Def2-SVP level of theory). d Depiction of the ELF (left) and contour-line plot of the Laplacian of the electron density (right) of 3 in the NPAl-plane56.
