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化学学报
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化学学报 ›› 2000, Vol. 58 ›› Issue (3): 347-350. 上一篇    下一篇

研究论文

1. 5-环辛二烯-3, 7-二炔(C~8H~4)结构和光谱性质的理论研究

王藩侯;经福谦;王欣;周歌;田安民   

  1. 西南流体物理研究所爆轰物理与冲击波物理重点实验室;四川大学化学系.成都 (610064)
  • 发布日期:2000-03-15

Theoretical studies on the structure and spectral properties of cycloocta-1, 5-diene-3, 7-diyne

Wang Fanhou;Jing Fuqian;Wang Xin;Zhou Ge;Tian Anmin   

  1. Sichuan Univ, Dept Chem.Chengdu(610064)
  • Published:2000-03-15

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采用量子化学从头算方法研究了1,5-环辛二烯-3,7-二炔(C~8H~4)的结构和光谱性质,根据等键反应分析和自然键轨道方法研究了它的稳定性、成键情况和共轭性。结果表明1,5-环辛二烯-3,7-二炔(C~8H~4)分子为平面刚性结构,可能稳定存在。分子中C≡C键与C=C键存在一定程度的共轭,可能具有芳香性。

关键词: 环辛二烯二炔, 振动光谱, 从头计算法, 分子结构

Ab initio calculations have been carried out for cycloocta-1, 5- diene-3, 7-diyne at the RHF/6-31G^*^*, RHF/6-31++G^*^*, B3LYP/6- 31G^*^*, B3LYP/6-31++G^*^*, MP2/6-31G^*^* levels. The net charge of each atom and vibration spectra for the optimized geometry have been calculated. The isodesmic reaction and nature bond orbital analyses for cycloocta-1, 5-diene-3, 7-diyne molecule have been obtained at the MP2/6-31G^*^* level. According to the analyses, the results show that cycloocta-1, 5-diene-3, 7-diyne is a rigid planar molecule with relative stability. There is conjugation between C≡C bond and C=C bond. Therefore, the cycloocta-1, 5-diene-3, 7-diyne molecule may have certain aromatic character and stability.

Key words: VIBRATIONAL SPECTRUM, AB INITIO CALCULATION, MOLECULAR STRUCTURE

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