A DFT Study on the Stable Structures and Dissociation Mechanism of C_3O_6 Cluster  

作　　者：张涛 张纪明 姜海辉 史祥利 吴海铭 许庆娟 马万勇 周建华 

机构地区：[1]School of Chemical Engineering,Shandong Institute of Light Industry

出　　处：《Chinese Journal of Structural Chemistry》2011年第3期443-447,共5页结构化学（英文）

基　　金：Supported by the Natural Science Foundation of Shandong Province (No. Y2006B24 and Y2008B33)

摘　　要：Using geometrical optimization and DFT method at the B3LYP/6-31G （d） level, nineteen equilibrium geometries were identified, and three transition states of dissociation reaction of C3O6 clusters were also found. The vibrational frequencies and intrinsic reaction coordinate （IRC） verification at the same level were computed to verify the transitions. And then we calculated the dissociation energies and analyzed the dissociation channels. The computational results show that the dissociation energies of C3O6 isomers relative to three CO2 are between 1.509 × 103 and 10.61 × 10^3 kJ·kg^-1, and the energy barriers of the reactions are 92.857, 131.138 and 185.793 kJ·mol^-1. Both the high dissociation energies and high energy barriers show that C3O6 clusters studied in this paper are stable enough to be used as high-energy-density materials.Using geometrical optimization and DFT method at the B3LYP/6-31G （d） level, nineteen equilibrium geometries were identified, and three transition states of dissociation reaction of C3O6 clusters were also found. The vibrational frequencies and intrinsic reaction coordinate （IRC） verification at the same level were computed to verify the transitions. And then we calculated the dissociation energies and analyzed the dissociation channels. The computational results show that the dissociation energies of C3O6 isomers relative to three CO2 are between 1.509 × 103 and 10.61 × 10^3 kJ·kg^-1, and the energy barriers of the reactions are 92.857, 131.138 and 185.793 kJ·mol^-1. Both the high dissociation energies and high energy barriers show that C3O6 clusters studied in this paper are stable enough to be used as high-energy-density materials.

关 键 词：C3O6 cluster DFT HEDM dissociation mechanism 

分 类 号：O621.25[理学—有机化学]