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

Zhibin Du; Akbar Ali; Nenad Trinajstić

doi:10.1002/minf.201800116

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

Mol Inform. 2019 Apr;38(4):e1800116. doi: 10.1002/minf.201800116. Epub 2019 Jan 7.

Authors

Zhibin Du^{1

2}, Akbar Ali³, Nenad Trinajstić⁴

Affiliations

¹ School of Mathematics and Statistics, Zhaoqing University, Zhaoqing, 526061, Guangdong, P.R. China.
² Institute of Mathematics, Academia Sinica, Taipei, 10617, Taiwan.
³ Knowledge Unit of Science, University of Management & Technology, Sialkot, Pakistan.
⁴ The Rugjer Bošković Institute P. O. Box 180, HR-10002, Zagreb, Croatia.

PMID: 30614630
DOI: 10.1002/minf.201800116

Abstract

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 $n \geq 6$ . This extends the main results of the aforementioned paper.

Keywords: Alkanes; Extremal values; First Zagreb index; Modified first Zagreb connection index; Molecular descriptor.

Publication types

Research Support, Non-U.S. Gov't

MeSH terms

Algorithms
Alkanes / chemistry*
Quantitative Structure-Activity Relationship

Substances

Alkanes