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有机化学
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有机化学 ›› 2001, Vol. 21 ›› Issue (3): 242-246. 上一篇    

研究论文

原子序数拓扑指数与脂肪族醛酮沸点的定量关系研究

陈艳   

  1. 徐州教育学院化学系
  • 发布日期:2001-03-25

Study on quantitative structure-property relationship of boiling points of aliphatic aldehydes and alkanones with topological indices of atomic ordinal number

Chen Yan   

  • Published:2001-03-25

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被引次数

41 | 10

按自定的编号规则，给醛酮分子中的碳原子和氧原子编号，并在此基础上建立新的拓扑指数(m^M),其中1^M对醛酮分子具有良好的结构选择性，并与72种醛酮的沸点显著相关：lg(660-Tbp)=5.8581-0.0111^M,γ=0.9970。引入0^M及其碳原子数的三元线性方程为：Log(679-Tbp)=6.045+0.0940^M-0.0201^M-0.194N,R=0.9991，明显优于文献的研究结果。并为预测脂肪族醛酮的沸点提供了有效的方法。

关键词: 原子序数, 拓扑指数, 脂肪族醛, 沸点, 定量构效关系, 脂肪族酮, 相关性, 计算化学

Based on the numbered rule of the carbon and oxygen atoms in carbonyl compounds, a topological index (m^M) is given. Among m^M,1^M has shown good structural selectivity for aldehyde and alkanone, and an apparent correlation for the boiling points of aldehydes and alkanones is established as:lg(660-Tbp)=5.8581-0.011 1^M,γ=0.9970. A satisfactory eqution is developed as following:Log (679-Tbp)=6. 045+0.094 0^M-0.020 1^M-0.194N,R=0.9991, Therefore, this paper provides a effective method to forecast th boiling points of abdehydes and alkanones.

Key words: ALIPHATIC ALDEHYDES, BOILING POINTS, QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIP, ALIPHATIC KETONES, CORRELATIONS, COMPUTATIONAL CHEMISTRY

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