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
Two C16H12O4 isomers of derivatives of pagodane were firstly reported and studied by using DFT method. Geometries, energies, and vibrational frequencies have been calculated for the two C16H12O4 isomers with pagodane-...Two C16H12O4 isomers of derivatives of pagodane were firstly reported and studied by using DFT method. Geometries, energies, and vibrational frequencies have been calculated for the two C16H12O4 isomers with pagodane-like structures at the B3LYP/6-31G^＊＊ level of theory. Symmetries of isomer 1 and 2 are D2h and D2d, respectively. Heats of formation for the two C16H12O4 isomers have been estimated in this paper. According to the heats of formation, the two C16H12O4 isomers are more stable than pagodane. Heats of formation as well as the vibrational analysis indicate that the two C16H12O4 isomers enjoy sufficient stability to allow for the experimental preparation.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.
基金This work was supported by the Natural Science Foundation of Shandong Province (Y2002G11)
文摘Two C16H12O4 isomers of derivatives of pagodane were firstly reported and studied by using DFT method. Geometries, energies, and vibrational frequencies have been calculated for the two C16H12O4 isomers with pagodane-like structures at the B3LYP/6-31G^＊＊ level of theory. Symmetries of isomer 1 and 2 are D2h and D2d, respectively. Heats of formation for the two C16H12O4 isomers have been estimated in this paper. According to the heats of formation, the two C16H12O4 isomers are more stable than pagodane. Heats of formation as well as the vibrational analysis indicate that the two C16H12O4 isomers enjoy sufficient stability to allow for the experimental preparation.
