Homoleptic and Heteroleptic Borylones L1‐B(Ph)‐L2

Quantum chemical calculation using density functional theory at the BP86-D3(BJ)/def2-TZVPP level and ab initio theory at the CCSD(T)/def2-TZVPP level have been carried out for the homoleptic and heteroleptic borylones L1-B(Ph)-L2 with the ligands L1, L2 = PPh₃, SPh₂, N₂, CO, CS, NHC^Me, CAAC^Me. The computation of the bond dissociation energy suggests that all borylones considered in this work should be stable enough to be observed experimenta