Bi-Distance Approach to Determine the Topological Invariants of Silicon Carbide

Mahboob, Abid; Bayati, Jalal Hatem Hussein; Hanif, Iqra; Alam, Sajid Mahboob

doi:10.21123/bsj.2023.8178

Cited by 2 publications

(2 citation statements)

References 27 publications

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“…The SC-index was used to understand the structure and minimum degree of different graphs [20,21]. For more information about QSPR and graph theory See [22][23][24][25][26][27][28].…”

Section: Sum Connectivity Indexmentioning

confidence: 99%

Approximating the properties of some chemical solvents by two‐dimensional molecular descriptors

Mahboob,

Waheed Rasheed,

Hanif

et al. 2023

Int J of Quantum Chemistry

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The selection and design of suitable chemical solvents are essential in numerous industrial and laboratory processes. To facilitate this task, the use of molecular descriptors has gained significant attention in recent years. Chemical solvents constitute around 80 percent of all chemicals used in major chemical processes, particularly fine chemical manufacture. Solvents are the most vital materials used in every industry. Two‐dimensional (2D) molecular descriptors, which are derived from the structural representation of chemical compounds, offer a computationally efficient way to approximate various properties of solvents. The graph descriptors are already used to examine many chemical structures; however, they are not used to analyze the structures of various solvents. Water is the most important solvent required for the maintenance of life, and life on Earth would be unimaginable without it. We try to examine various solvents using degree‐based additive topological indices because solvents are extensively used. In this article, we investigated the important physical and chemical characteristics of 68 solvents using zagreb indices: the inverse sum index, the hyper zagreb index, the forgotten index, and the sum connectivity index. We calculate the correlation between experimental and estimated values of chemical solvents to demonstrate the significance of this research.

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“…The SC-index was used to understand the structure and minimum degree of different graphs [20,21]. For more information about QSPR and graph theory See [22][23][24][25][26][27][28].…”

Section: Sum Connectivity Indexmentioning

confidence: 99%

Approximating the properties of some chemical solvents by two‐dimensional molecular descriptors

Mahboob,

Waheed Rasheed,

Hanif

et al. 2023

Int J of Quantum Chemistry

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“…The correlation of face index for some structures was approximately 1, which is a very strong correlation. Mahboob et al [12] proposed a novel concept related to the degree known as "bi-distant." In this concept, two edges are considered to be one edge, and we count their degrees using the classical method.…”

Section: Introductionmentioning

confidence: 99%

Investigating the properties of octane isomers by novel neighborhood product degree-based topological indices

Rasheed,

Mahboob,

Hanif

2024

Front. Phys.

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A topological index is a real number calculated from the structure of a chemical compound to describe its topology. The use of molecular descriptors has been increasing in recent years, helping to determine the physicochemical and biological properties of drugs. The main purpose of this article is to investigate the properties of the octane isomers using the theoretical method. To study the structures of octane isomers, we have introduced a new approach called “neighborhood product degree” to calculate all the classical degree-based topological indices. The np-degree approach is applied to approximate eight properties of octane isomers, such as the acentric factor, density, refractive index, critical volume, molar volume, radius of curvature, critical pressure, and LogP. The np-degree-based topological indices are the estimated values of the properties of octane structures, so the linear and quadratic regression models and correlation coefficients are applied to check the validity of the estimated results. The quantitative structure property relation are obtained by using the linear, quadratic, exponential, logarithmic and sinusoidal regression methods with the help of SPSS. Two models are applied to all the compuations and three regression models are applied to the np-degree Randic index. The computation showed that quadratic regression model is suitable for study octane isomers and np-degree based graph invariants. If the values of the correlation coefficient r ⩾ 0.7, p-values ⩽ 0.05, and F-values ⩾ 2.5, then the results are significant. The results of np-degree-based topological indices satisfy all the criteria for being significant, so these newly introduced indices are valid to study octane isomers. The information determined in this article is beneficial for chemists and pharmacists.

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Bi-Distance Approach to Determine the Topological Invariants of Silicon Carbide

Cited by 2 publications

References 27 publications

Approximating the properties of some chemical solvents by two‐dimensional molecular descriptors

Approximating the properties of some chemical solvents by two‐dimensional molecular descriptors

Investigating the properties of octane isomers by novel neighborhood product degree-based topological indices

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