engleski

Extension of the Z matrix to cycle-containing and edge-weighted molecular graphs

The Hosoya Z matrix is originally defined only for trees. Due to a multitude of possibilities to connect pairs of vertices in a general connected undirected graph, the Z matrix could be generalized in different ways. A possibility to resolve this problem is 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; boiling points of saturated monocyclic hydrocarbons; QSPR modeling

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