PbCNN: A molecule containing Pb≡C bonding

Abstract

In order to predict potential molecules with Pb≡≡C bonding, we investigated the potential energy surface of a tetra-atomic system [PbCN 2 ] at the CCSD(T)//B3LYP level. We found that the linear isomer PbCNN possesses good thermodynamic and kinetic stability. The combined molecular orbital analysis, hydrogenation heat, bond energy and bond dissociation energy all proved that PbCNN is composed of Pb≡≡ C triple bonding.PbCNN, triple bonding, potential energy surface