A novel definition of molecular connectivity topological index

作者：Yang F^*; Wang ZD; Zhou PJ; Luo MD; Qu SS

来源：Acta Chimica Sinica, 2003, 61(4): 481-486.

• atomic structure radius
• bond parameter
• connectivity index

Atomic structure radius (n) over bar (i) and bond parameter X-ij based on atomic valence shell were defined, (n) over bar (i) = (n - 3.73) c(1) + (n - 2.41) c(2) + (n-1) c(3) + nc(4) / c(1) + c(2) + c(3) + c(4), X-ij = alpha/R-ij. A novel connective value of vertex beta(i) and a series of new connectivity indices Ym-1 or Ym-1' that have explicit physical meanings and need no experimental data were put forward: beta(i) = Z(i) - h(i)/n(i) and Ym-1 = Sigma alpha/R-m x (beta(i)beta(j)beta(k)(...))(1)/(m) = Sigma X-ijk(...)(beta(i)beta(j)beta(k)(...))(1)/(m) or Ym-1' = Sigma((alpha)/(Rm))(-1) x (beta(i)beta(j)beta(k)(...))-(1)/(m) = Sigma (X-ijk(...))(-1)(beta(i)beta(j)beta(k)(...))-(1)/(m). The new molecular connectivity indices were applied to halo benzene systems, methyl halide systems and transitional element compounds. The results obtained show that the new indices not only keep all information of the molecular connectivity but also can be applied in hetero-atom organic system and in transitional element inorganic compounds.

• 出版日期2003-4
• 单位武汉大学