Expected Values of Some Molecular Descriptors in Random Cyclooctane Chains

Raza, Zahid; Imran, Muhammad

doi:10.3390/sym13112197

Cited by 17 publications

(8 citation statements)

References 30 publications

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“… Zhang et al (2020) have provided expected values of the Schultz, Gutman, multiplicative degree-Kirchhoff, and additive degree-Kirchhoff indices of random polyphenylene chains. Raza and Imran. (2021) obtained expected values of modified second Zagreb, symmetric difference, inverse symmetric, and augmented Zagreb indices in random cyclooctane chains.…”

Section: Introductionmentioning

confidence: 99%

Expected value of first Zagreb connection index in random cyclooctatetraene chain, random polyphenyls chain, and random chain network

2023

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The Zagreb connection indices are the known topological descriptors of the graphs that are constructed from the connection cardinality (degree of given nodes lying at a distance 2) presented in 1972 to determine the total electron energy of the alternate hydrocarbons. For a long time, these connection indices did not receive much research attention. Ali and Trinajstić [Mol. Inform. 37, Art. No. 1800008, 2018] examined the Zagreb connection indices and found that they compared to basic Zagreb indices and that they provide a finer value for the correlation coefficient for the 13 physico-chemical characteristics of the octane isomers. This article acquires the formulae of expected values of the first Zagreb connection index of a random cyclooctatetraene chain, a random polyphenyls chain, and a random chain network with l number of octagons, hexagons, and pentagons, respectively. The article presents extreme and average values of all the above random chains concerning a set of special chains, including the meta-chain, the ortho-chain, and the para-chain.

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Section: Introductionmentioning

confidence: 99%

Expected value of first Zagreb connection index in random cyclooctatetraene chain, random polyphenyls chain, and random chain network

2023

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“…al. 16 calculated some topological index such as harmonic index and sum-connectivity index of cyclooctane chains. Liu H. et.…”

Section: Random Cyclooctane Chainmentioning

confidence: 99%

Computation of expected values of some connectivity based topological descriptors of random cyclooctane chains

Yousaf,

Iqbal,

Tariq

et al. 2024

Sci Rep

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Cyclooctane is a cycloalkane consisting of carbon and hydrogen atoms arranged in a closed ring structure. Cyclooctane chains can be found in various organic compounds and are significant in the field of organic chemistry due to their diverse reactivity and properties. The atom-bond connectivity index ($$\mathcal{A}\mathcal{B}\mathcal{C}$$ A B C ), the geometric-arithmetic index ($$\mathcal{G}\mathcal{A}$$ G A ), the arithmetic–geometric index ($$\mathcal{A}\mathcal{G}$$ A G ) and the forgotten index ($$\mathcal{F}$$ F ) are four well-studied molecular descriptors that have found applications in QSPR and QSAR studies. These topological descriptors have shown significant correlations with different physiochemical properties of octane isomers. In this work, the expected values of four degree based topological descriptors for random cyclooctane chains are calculated. An analytical comparison is given between the expected values of $$\mathcal{A}\mathcal{B}\mathcal{C}$$ A B C , $$\mathcal{G}\mathcal{A}$$ G A , $$\mathcal{A}\mathcal{G}$$ A G , and $$\mathcal{F}$$ F indices of random cyclooctane chains.

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“…In the following part, we consider the 𝑆𝑂, 𝑆𝑂 𝑟𝑒𝑑 and 𝑆𝑂 𝑎𝑣𝑔 in the arbitrary spiro-chain Ŕ𝑆𝐶 𝑘 . Let Ŕ𝑆𝐶 𝑘 be the spiro chain [16][17][18][19][20] acquired by Ŕ𝑆𝐶 𝑘−1 . Clearly, there are only (2,2), (2,4) and (4,4) − edges in Ŕ𝑆𝐶 𝑘 .…”

Section: -4-corollarymentioning

confidence: 99%

Expected Values of Molecular Descriptors in Random Polyphenyl Chains

2022

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A chemical graph is a model used to indicate a chemical combination. In a molecular graph, vertices define atoms, and edges are represented as chemical bonds. A topological index is a single number to characterize the graph of a molecule. In this article, we study the topological properties of some special chains. The polyphenyl chains with hexagons are graphs of aromatic organic compounds. The key purpose of this article is to explore the expected value of Sombor, reduced Sombor, and average Sombor index for this category of organic compounds. It was investigated that the Sombor, reduced Sombor and average Sombor index revealed adequate discriminative potential of alkanes. It has been tested that these indicators can be used effectively in modeling chemical thermodynamic structures. The average value of the Sombor, reduced Sombor, and average Sombor index for the set of all spiro and random polyphenyl chains has been determined. Finally, the ratio between the expected values of these mentioned indices for both random chains has been resolved. Doi: 10.28991/ESJ-2022-06-01-012 Full Text: PDF

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Expected Values of Some Molecular Descriptors in Random Cyclooctane Chains

Cited by 17 publications

References 30 publications

Expected value of first Zagreb connection index in random cyclooctatetraene chain, random polyphenyls chain, and random chain network

Expected value of first Zagreb connection index in random cyclooctatetraene chain, random polyphenyls chain, and random chain network

Computation of expected values of some connectivity based topological descriptors of random cyclooctane chains

Expected Values of Molecular Descriptors in Random Polyphenyl Chains

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