Graph theory and molecular orbitals. XII. Acyclic polyenes

1975/05/01 by İvan Gutman, B. Ru ić, Nenad Trinajstić +1 · 1 voice · 6 citations
Chemistry · Computer Science · Mathematics · #Computational Drug Discovery Methods #Graph theory and applications #Synthesis and Properties of Aromatic Compounds

paper · doi:10.1063/1.430994

openalex publication_date 1975/05/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/06/30

Abstract

A graph-theoretical study of acyclic polyenes is carried out with an emphasis on the influence of branching on several molecular properties. A definition of branching is given and several branching indices are analyzed. The case of polyenes without a Kekulé structure is discussed briefly. The main conclusions are: (a) thermodynamic stability of conjugated polyenes decreases with branching, but (b) reactivity, in general, increases with branching.

Citations

• Graph theory and molecular orbitals. Total φ-electron energy of alternant hydrocarbons

Cited by

• Enhancing topological index of calcium chloride network through feature selection methods exploration
• Branching in graphs and molecules
• New improved lower bounds for Zagreb indices of graphs
• Chemical graphs
• On topological characterization of molecular branching
• Generalized Multiplicative Indices of Polycyclic Aromatic Hydrocarbons and Benzeniod Systems

Discussions

• #descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips #chemsky Second Zagreb Index has been proposed in "Graph theory and molecular orbitals. XII. Acyclic polyenes" doi.org/10. [bsky, 2 points, 0 comments]

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