A coplanar dicage pentaprismane molecule C16H12 has been studied by using DFT at B3LYP/D95* level and ab initio method at MP2/D95* level, and the vibrational frequencies of the molecule have been calculated at B3LYP/D...A coplanar dicage pentaprismane molecule C16H12 has been studied by using DFT at B3LYP/D95* level and ab initio method at MP2/D95* level, and the vibrational frequencies of the molecule have been calculated at B3LYP/D95* level too. The results show that the molecule is thermodynamically stable. Some physico-chemical properties, such as geometry, simulated IR spectrum and heat of formation, have been reported.展开更多
基金by NNSFC (60071006) and the Natural Science Foundation of Shandong Province (Y2002G11)
文摘A coplanar dicage pentaprismane molecule C16H12 has been studied by using DFT at B3LYP/D95* level and ab initio method at MP2/D95* level, and the vibrational frequencies of the molecule have been calculated at B3LYP/D95* level too. The results show that the molecule is thermodynamically stable. Some physico-chemical properties, such as geometry, simulated IR spectrum and heat of formation, have been reported.
