ABSTRACT
S. Nikolic3, N. Trinajstic3 and Z. Mihalicb aThe Rugjer Boskovic Institute, P.O.Box 1016, HR-10001 Zagreb,
The Republic of Croatia b Faculty of Science, The University of Zagreb, H R -10001 Zagreb,
The Republic of Croatia
Detour matrix is a novel matrix in chemistry. Here this matrix is defined in two ways depending on how one defines its diagonal elements. The definition of the distance matrix is also given. A brief survey of methods for computing the detour matrix is presented. The invariants of the detour matrix: the detour polynomial, the detour spectrum and the detour index are defined and their properties listed. Examples of graphs with identical detour matrices and/or detour indices are shown. The use of the detour index in the structure-property modeling is discussed. It is shown that the detour index in combination with the Wiener index is very efficient in the structure-boiling point modeling of acyclic and cyclic saturated hydro carbons.
