A Dodecahedrane-like Molecule C_(12)H_(12)B_8 with Uncommon T_h Symmetry  

作　　者：刘奉岭 刘洋 张莉 吴艳苗 

机构地区：[1]Department of Chemistry,Shandong Normal University

出　　处：《Chinese Journal of Structural Chemistry》2012年第5期677-682,共6页结构化学（英文）

基　　金：supported by the Natural Science Foundation of Shandong Province (No. ZR2011BM022)

摘　　要：The molecule with Th symmetry is rare.A dodecahedrane-like molecule C12H12B8 with uncommon Th symmetry has been reported here.Density functional calculations and minimization techniques have been employed to characterize its structural and electronic properties.Its geometry,electronic properties,vibrational frequencies and heat of formation have been calculated at the B3LYP/6-311＋G（d,p） level of theory.The absence of imaginary vibrational frequency confirms that it corresponds to true minimum on the potential energy hypersurface.Its vibrational bands in the IR intensity have been discussed and compared with future experimental identification.At the B3LYP/6-311＋G（d,p） level,the heat of formation has been calculated to be 720.9 kJ mol^-1 using the isodesmic reaction.According to this value,it is a potential high energy density molecule.The molecule with Th symmetry is rare.A dodecahedrane-like molecule C12H12B8 with uncommon Th symmetry has been reported here.Density functional calculations and minimization techniques have been employed to characterize its structural and electronic properties.Its geometry,electronic properties,vibrational frequencies and heat of formation have been calculated at the B3LYP/6-311＋G（d,p） level of theory.The absence of imaginary vibrational frequency confirms that it corresponds to true minimum on the potential energy hypersurface.Its vibrational bands in the IR intensity have been discussed and compared with future experimental identification.At the B3LYP/6-311＋G（d,p） level,the heat of formation has been calculated to be 720.9 kJ mol^-1 using the isodesmic reaction.According to this value,it is a potential high energy density molecule.

关 键 词：a dodecahedrane-like molecule C12H12B8 Th symmetry B3LYP/6-311＋G（d p） vibrational frequency heat of formation 

分 类 号：O621.1[理学—有机化学]