TY - JOUR

T1 - Expected values of some molecular descriptors in random cyclooctane chains

AU - Raza, Zahid

AU - Imran, Muhammad

N1 - Funding Information:
Acknowledgments: Muhammad Imran has been supported during the work on this paper by the University program of Advanced Research (UPAR) and UAEU-AUA grants of United Arab Emirates University (UAEU) via Grant No. G00003271 and Grant No. G00003461. Zahid Raza has been supported during the work on this paper by the University of Sharjah under Projects #2102144098 and #1802144068 and MASEP Research Group.
Publisher Copyright:
© 2021 by the authors. Licensee MDPI, Basel, Switzerland.

PY - 2021/11

Y1 - 2021/11

N2 - The modified second Zagreb index, symmetric difference index, inverse symmetric index, and augmented Zagreb index are among the molecular descriptors which have good correlations with some physicochemical properties (such as formation heat, total surface area, etc.) of chemical compounds. By a random cyclooctane chain, we mean a molecular graph of a saturated hydrocarbon containing at least two rings such that all rings are cyclooctane, every ring is joint with at most two other rings through a single bond, and exactly two rings are joint with one other ring. In this article, our main purpose is to determine the expected values of the aforementioned molecular descriptors of random cyclooctane chains explicitly. We also make comparisons in the form of explicit formulae and numerical tables consisting of the expected values of the considered descriptors of random cyclooctane chains. Moreover, we outline the graphical profiles of these comparisons among the mentioned descriptors.

AB - The modified second Zagreb index, symmetric difference index, inverse symmetric index, and augmented Zagreb index are among the molecular descriptors which have good correlations with some physicochemical properties (such as formation heat, total surface area, etc.) of chemical compounds. By a random cyclooctane chain, we mean a molecular graph of a saturated hydrocarbon containing at least two rings such that all rings are cyclooctane, every ring is joint with at most two other rings through a single bond, and exactly two rings are joint with one other ring. In this article, our main purpose is to determine the expected values of the aforementioned molecular descriptors of random cyclooctane chains explicitly. We also make comparisons in the form of explicit formulae and numerical tables consisting of the expected values of the considered descriptors of random cyclooctane chains. Moreover, we outline the graphical profiles of these comparisons among the mentioned descriptors.

KW - Augmented Zagreb index

KW - Comparisons

KW - Cycloalkane

KW - Expected values

KW - Graphical representation

KW - Inverse symmetric index

KW - Modified Zagreb index

KW - Random cyclooctane chain

KW - Symmetric difference index

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U2 - 10.3390/sym13112197

DO - 10.3390/sym13112197

M3 - Article

AN - SCOPUS:85119594126

SN - 2073-8994

VL - 13

JO - Symmetry

JF - Symmetry

IS - 11

M1 - 2197

ER -