Hp. Schultz et al., TOPOLOGICAL ORGANIC-CHEMISTRY .7. GRAPH-THEORY AND MOLECULAR TOPOLOGICAL INDEXES OF UNSATURATED AND AROMATIC-HYDROCARBONS, Journal of chemical information and computer sciences, 33(6), 1993, pp. 863-867
Adjacency, distance, and degree matrices of representative unsaturated
and aromatic hydrocarbons acquired from the appropriate graphs were u
sed to generate molecular topological indices. Invariant indices were
obtained from the following distance matrix calculations: the sum of t
he elements of the product of the degree vector and the distance matri
x; the determinant and principal eigenvalue of the distance matrix; th
e permanent, the product of the row sums, and the short and long hafni
ans of the distance matrix. Descriptors were also derived from three a
djacency-plus-distance matrix calculations: the sum of the elements of
the product of the degree vector and the adjacency-plus-distance matr
ices; the determinant and principal eigenvalue of the sum of the two m
atrices.