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

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 NH3, PH3 and H2. 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.