摘要
在原子价电子层结构的基础上提出了原子结构半径和键参数的概念 ,并将其引入分子连接性指数中 ,重新定义了顶点原子的连接性值 ,设计了适用于有机体系和无机体系的系列连接性指数 .新的分子连接性指数物理意义明确 ,方法简单 ,不需要任何实验数据 .实际应用表明 ,新分子连接性指数不仅保留了原分子连接性指数的优点 ,而且将分子连接性指数的应用范围扩大到了含多种杂原子的有机体系和含过渡元素的无机体系 .
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.
出处
《化学学报》
SCIE
CAS
CSCD
北大核心
2003年第4期481-486,共6页
Acta Chimica Sinica
基金
国家自然科学基金 (No.2 0 1 770 1 8)资助课题
武汉科技学院专项基金资助
