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

• 作者: 刘奉岭 刘洋 吴艳苗 张莉
• 来源期刊: 结构化学
• 学科: 其他
• 关键词: a dodecahedrane-like molecule C12H12B8,Th symmetry,B3LYP/6-311+G(d,p),vibrational frequency,heat of formation
• 年，卷（期）: 2012,（5）
• 页码范围: 677-682
• 页数: 6页
• 分类号: O
• 语种: 英文

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.

作者信息

序号	姓名	单位	发文数	被引次数	H指数	G指数
1	刘奉岭		21	48	4.0	6.0
2	张莉		32	196	7.0	13.0
3	刘洋		14	15	2.0	3.0
4	吴艳苗		1	0	0.0	0.0