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The Zagreb indices 30 years after

Nikolić, Sonja; Kovačević, Goran; Miličević, Ante; Trinajstić, Nenad (2003) The Zagreb indices 30 years after. Croatica Chemica Acta, 76 (2). pp. 113-124. ISSN 0011-1643

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The original formulation of the Zagreb indices is presented and their relationship to topological indices such as self-returning walks, Platt, Gordon-Scantlebury and connectivity indices is discussed. Their properties are also listed. Modified Zagreb indices are introduced and the Zagreb complexity indices reviewed. Their use in QSPR is illustrated by modeling the structure-boiling point relationship Of C(3)-C(8) alkanes using the CROMRsel procedure. The obtained models are in fair agreement with experimental data and are better than many models in the literature. However, in general, the Zagreb indices do not contribute to the best structure-boiling point models of alkanes. Nevertheless, it is interesting to note that the best five-descriptor model that we found in the literature contains the Zagreb M(2) index

Item Type: Article
Uncontrolled Keywords: connectivity indices; molecular graphs; QSPR; Zagreb indices; complement-inhibitory activity; vertex-connectivity index; topological indexes; molecular connectivity; graph-theory; neural networks; boiling points; descriptors; qsar; hydrocarbons
Subjects: NATURAL SCIENCES > Chemistry
Divisions: Division for Marine and Enviromental Research
Division of Materials Physics
Division of Physical Chemistry
Project titleProject leaderProject codeProject type
Razvoj i primjena modela u kemiji i bioinformaticiNenad Trinajstić0098034MZOS
Istraživanja kemijske reaktivnosti i femtosekundnih procesaAleksandar Sabljić0098033MZOS
Depositing User: Nenad Trinajstić
Date Deposited: 09 Oct 2013 14:32

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