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Alkanes with the First Three Maximal/Minimal Modified First Zagreb Connection Indices
Author(s) -
Du Zhibin,
Ali Akbar,
Trinajstić Nenad
Publication year - 2019
Publication title -
molecular informatics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.481
H-Index - 68
eISSN - 1868-1751
pISSN - 1868-1743
DOI - 10.1002/minf.201800116
Subject(s) - acentric factor , octane , connection (principal bundle) , topological index , chemistry , molecule , thermodynamics , combinatorics , computational chemistry , mathematics , physics , crystallography , organic chemistry , geometry
The modified first Zagreb connection index ( Z C 1 * ) is a molecular descriptor, which was initially appeared within a formula of the total electron energy of alternant hydrocarbons in 1972. In a recent paper [A. Ali, N. Trinajstić, A novel/old modification of the first Zagreb index, Mol. Inform . 37 (2018) 1800008], it was observed that the molecular descriptor Z C 1 *correlates well with the entropy and acentric factor of octane isomers. In this article, the molecules with the first three maximal Z C 1 *values as well as the first three minimal Z C 1 *values are determined from the family of all alkanes with n carbon atoms, for n ≥ 6 . This extends the main results of the aforementioned paper.