原子价壳层电子量子拓扑指数与元素电负性的关系  

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

作　　者：李忠海[1] 戴益民[2] 文松年[2] 聂长明[1] 周丛艺[2] 

机构地区：[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

出　　处：《化学学报》2005年第14期1348-1356,i005,共10页Acta Chimica Sinica

基　　金：湖南省自然科学基金(No.03JJY3024);湖南省教育科学基金(No.JY02A045)资助项目

摘　　要：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.A novel atom valence shell electron quantum topological index AD 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 (Sigma n(i)E(i)/Sigma n(i)), a new elemental electronegativity scale X-N was put forward: X-N = -0.588710AEI(1) + 0.761214AEI(2) + 0-154982 (Sigma n(i)E(i)/Sigma n(i)) -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, sp(2), 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.

关 键 词：原子 价壳层电子 量子拓扑指数 元素电负性 轨道电负性 密度泛函理论 

分 类 号：O641.1[理学—物理化学]