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化学学报
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化学学报 ›› 2005, Vol. 63 ›› Issue (14): 1348-1356. 上一篇    下一篇

研究论文

原子价壳层电子量子拓扑指数与元素电负性的关系

李忠海1，戴益民2，文松年2，聂长明*1 2，周丛艺2   

  1. (1中南林学院生命科学与技术学院 长沙 410004)
    (2南华大学化学化工学院 衡阳 421001)
  • 投稿日期:2004-11-04 修回日期:2005-03-10 发布日期:2010-12-10
  • 通讯作者: 聂长明

Relationship between Atom Valence Shell Electron Quantum Topological Indices and Electronegativity of Elements

LI Zhong-Hai1, DAI Yi-Min2, WEN Song-Nian2, NIE Chang-Ming*1,2, ZHOU Cong-Yi2   

  1. (1 School of Life Science and Technology, Central South Forestry University, Changsha 410004)
    (2 School of Chemistry and Chemical Engineering, Nanhua University, Hengyang 421001)
  • Received:2004-11-04 Revised:2005-03-10 Published:2010-12-10
  • Contact: NIE Chang-Ming

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在基态原子价壳层电子隐核图的基础上, 基于拓扑化学原理以及原子价壳层电子结构特征, 构建了原子价壳层电子量子拓扑指数(AEI), 它对基态原子实现唯一性表征, 结合原子价壳层电子平均化能(∑niEi/∑ni)等参数, 建立了一套新的元素电负性标度: XN＝－0.588710AEI1＋0.761214AEI2＋0.154982(∑niEi/∑ni)－0.080929. 该式给出了周期表中氢至镅共95种元素的电负性, 结果表明新电负性标度XN与Pauling电负性标度颇为一致. 进一步从原子价轨道量子拓扑指数确定了sp, sp2, sp3杂化轨道的电负性. 新标度在元素和物质的结构-性质研究中具有一定的适用性.

关键词: 基态原子, 元素电负性, 价壳层电子, 量子拓扑指数, 轨道电负性

A novel atom valence shell electron quantum topological index AEI based on topological chemical principle and atom valence shell electron structure character with the help of hidden core graph of ground state atom valence shell electron was proposed in this paper, which appears uniquely to the ground state atom and has excellent structural selectivity. With combining even ionization energy of atom valence shell electrons (ΣniEi/Σni), a new elemental electronegativity scale XN was put forward: XN＝ －0.588710AEI1＋0.761214AEI2＋0.154982 (ΣniEi/Σni)－0.080929. By the formula the electronegativities of 95 elements from hydrogen to americium have been obtained. The results indicate that the new electronegativity scale XN was in conformity very well with Pauling scale. Moreover, orbital electronegativities of sp, sp2, sp3 for carbon atom can be obtained from atom valence orbital quantum topological index using the same method. The new electronegativity scale of elements can be widely applied to the study of structure-property relationship of elements and materials.

Key words: ground state atom, electronegativity of element, valence shell electron, quantum topological index, orbital electronegativity