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Original scientific paper

Graphical Matrices in Chemistry

Sonja Nikolić
Ante Miličević
Nenad Trinajstić

Fulltext: english, pdf (207 KB) pages 241-250 downloads: 871* cite
APA 6th Edition
Nikolić, S., Miličević, A. & Trinajstić, N. (2005). Graphical Matrices in Chemistry. Croatica Chemica Acta, 78 (2), 241-250. Retrieved from
MLA 8th Edition
Nikolić, Sonja, et al. "Graphical Matrices in Chemistry." Croatica Chemica Acta, vol. 78, no. 2, 2005, pp. 241-250. Accessed 4 Aug. 2021.
Chicago 17th Edition
Nikolić, Sonja, Ante Miličević and Nenad Trinajstić. "Graphical Matrices in Chemistry." Croatica Chemica Acta 78, no. 2 (2005): 241-250.
Nikolić, S., Miličević, A., and Trinajstić, N. (2005). 'Graphical Matrices in Chemistry', Croatica Chemica Acta, 78(2), pp. 241-250. Available at: (Accessed 04 August 2021)
Nikolić S, Miličević A, Trinajstić N. Graphical Matrices in Chemistry. Croatica Chemica Acta [Internet]. 2005 [cited 2021 August 04];78(2):241-250. Available from:
S. Nikolić, A. Miličević and N. Trinajstić, "Graphical Matrices in Chemistry", Croatica Chemica Acta, vol.78, no. 2, pp. 241-250, 2005. [Online]. Available: [Accessed: 04 August 2021]

Graphical matrices are presented. Their construction via selected sets of subgraphs and the replacement of subgraphs by numbers representing graph invariants are discussed. The last step of the procedure is applying the method of choice to obtain the desired double invariant from the graphical matrix in the numerical form. It is also pointed out that many so-called special graph-theoretical matrices from the literature are rooted in the corresponding graphical matrices. As examples of double invariants, two descriptors, the Wiener-Wiener index and the Hosoya- Wiener index, have been generated from the appropriate graphical matrices and used in
the structure-boiling point and structure-steric energy modeling of octanes. The obtained models possess statistical parameters comparable to those of the best structure-boiling point and
structure-steric energy models for octanes in the literature.

chemical graph theory; double invariants; graphical matrices; Hosoya-Wiener index; molecular descriptors; structure-property modeling; Wiener-Wiener index

Hrčak ID: 18



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