Alkanes with the First Three Maximal/Minimal Modified First Zagreb Connection Indices | Zendy

Du Zhibin | Zendy; Ali Akbar | Zendy; Trinajstić Nenad | Zendy

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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.

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