Tuning the Ligand Properties of PNacPNac Stabilized Group 13 Carbenoids Towards Small Molecule Activation: A Theoretical Study

Abstract Quantum chemical calculations have been carried out to design skeletally substituted PNacPNac stabilized Al(I)/Ga(I) carbenoids to probe their ligand properties and reactivity towards the activation of small molecules like NH 3 , PH 3 and H 2 . All the proposed systems are found to have a considerably stable singlet ground state. The activation barriers associated with the cleavage of N−H, P−H and H−H bonds for all the proposed PNacPNac stabilized Al(I)/Ga(I) systems are found to be either lower or comparable to that of the experimentally evaluated systems.