engleski

Modeling of boiling points of saturated hydrocarbons with invariants of the generalised Z matrix

The Z matrix is originally defined for trees. Due to the existence of a surjective mapping between the set of paths and the set of vertices of a general undirected molecular graph, the Z matrix could be generalized in different ways. A few possibilities to resolve this problem are discussed. For edge-weighted graphs, the Z_ew matrix based on the novel Z^* index is defined. In analogy to path numbers, invariants ^kZ, k=1,2..., are introduced and their correlation with boiling points of saturated hydrocarbons is studied.

Hosoya Z matrix; generalization; general connected edge-weighted graph; bolining points of saturated monocyclic hydrocarbons; QSPR modeling

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