In order to predict potential molecules with Pb≡C bonding, we investigated the potential energy sur-face of a tetra-atomic system [PbCN2] at the CCSD(T)//B3LYP level. We found that the linear isomer PbCNN possesses g...In order to predict potential molecules with Pb≡C bonding, we investigated the potential energy sur-face of a tetra-atomic system [PbCN2] 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.展开更多
基金Supported by the National Natural Science Foundation of China (Grant Nos. 20103003, 20573046 and 20773054)Doctor Foundation by the Ministry of Educa-tion (20070183028)+1 种基金Excellent Young People Foundation of Jilin Province (20050103)Program for New Century Excellent Talents in University (NCET)
文摘In order to predict potential molecules with Pb≡C bonding, we investigated the potential energy sur-face of a tetra-atomic system [PbCN2] 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.
