Acta Chimica Sinica ›› 2002, Vol. 60 ›› Issue (5): 764-768. Previous Articles     Next Articles

Original Articles

扩展的距离矩阵指数W~*及其应用研究

杨锋;王振东;孙杰;罗明道;屈松生   

  1. 武汉科技学院环境与化学工程系,武汉(430073);武汉大学化学与分子科学学 院,武汉(430072)
  • 发布日期:2002-05-15

Study on the Enlarged topological Index of Distance Matrix and Its Application

Yang Feng;Wang Zhendong;Sun Jie;Luo Mingdao;Qu Songsheng   

  1. Department of Environment & Chemical Engineering, Wuhan Institute of Science & Technology,Wuhan(430073);School of Chemistry & Molecular Science, Wuhan University,Wuhan(430072)
  • Published:2002-05-15

The distance matrix S and the topological index of distance matrix W~* were redefined in this paper. W~* = MSI, M = (m_1, m_2, …, m_n), S = (S_(ij)_(n * n)), I = (I_1, I_2, …, I_n)~T, m_i is the number of bonded electrons. I_i is electronegativity, S_(ij), R_(ij) is the sum of bond length from i to j. To AB_n molecules, W~* = n(1 + ΔI)·[I_1 + 0.5(3n-1)I_2]/R. W~* is equal to the distance matrix topological index W of Wiener's to the systems of saturated hydrocarbons, but W~* can generally be applied to the systems of unsaturated hydrocarbons, organic compounds which include some heteroatoms and inorganic compounds. In this paper several systems were studied by W~*, the standard formative enthalpies of halide methyl, the standard formative enthalpies of SiX_n (X = F, Cl, Br, I, n = 1 ~ 4), the standard formative enthalpies of saturated hydrocarbons, the retention indices of gas chromatography RI of unsaturated hydrocarbon. All the correlation coefficients are larger than 0.99. W is the special form of W~* to saturated hydrocarbons.

Key words: TOPOLOGY, MATRICES, HALOHYDROCARBON, METHANE, ENTHALPY OF FORMATION, OCTANOL, WATER, DISTRIBUTING COEFFICIENT

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