The Detour Matrix in Chemistry†

Nenad Trinajstić,* Sonja Nikolić, and Bono Luić
The Rugjer Bokovi Institute, P.O. Box 1016, HR-10001 Zagreb, The Republic of Croatia
Dragan Amić
Faculty of Agriculture, The Josip Juraj Strossmayer University, P.O. Box 117, HR-31001 Osijek, The Republic of Croatia
Zlatko Mihalić
Faculty of Science, The University of Zagreb, HR-10001 Zagreb, The Republic of Croatia
J. Chem. Inf. Comput. Sci., 1997, 37 (4), pp 631–638
DOI: 10.1021/ci960149n
Publication Date (Web): July 28, 1997
Copyright © 1997 American Chemical Society
†

 Dedicated to Professor Milan Randić (Des Moines, IA), the winner of the 1996 Hermann Skolnik Award given by the ACS Division of Chemical Information.

,
*

 E-mail:  trina@olimp.irb.hr.

Abstract

The detour matrix of a (chemical) graph is defined. The detour matrix is also defined for weighted graphs. A novel method of computing the detour matrix is introduced. Some properties of the detour matrix and the distance matrix are compared. The invariants of the detour matrix (detour polynomial, detour spectrum, and detour index) are discussed, and several methods for computing these quantities are presented. The use of the detour index is analyzed and compared to the application of the Wiener number in the structure−boiling point modeling.

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History

  • Published In Issue July 28, 1997
  • Received November 1, 1996

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