Edge valence topological study on standard entropies of chain hydrocarbons
Lailong Mu · Journal of Beijing University of Chemical Technology · 2005
Edge k is formed from vertex i and j,and the eigenvalue δ_k is defined as:δ_k=4.96/(χ_(p,i)+χ_(p,j)).The edge valence δ~V_j of edge j is defined as the sum of δ_k(edge k is border upon edge j).Based on the adjacency matrix of molecular graph,the new edge valence connectivity index()~mF and it's athwart index()~mF′ were defined in this paper.Among them,()~0F,()~1F,()~0F′,()~1F′ were related with the standard entropies of 228 chain hydrocarbons(157 paraffin hydrocarbons,71 unsaturated hydrocarbons),and the correlation coefficient R was 0.999.The calculated value is agreed with the experimental value and it is better than that calculated by Thinh's group adding.