Neighborhood Face Index: A New Quantitative Structure Property Relationship (QSPR) Approach for Predicting Physical Properties of Polycyclic Chemical Compounds.
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| Title: | Neighborhood Face Index: A New Quantitative Structure Property Relationship (QSPR) Approach for Predicting Physical Properties of Polycyclic Chemical Compounds. |
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| Authors: | Raza, Ali1 (AUTHOR), Rasheed, Muhammad Waheed2 (AUTHOR) waheedrasheed461@gmail.com, Mahboob, Abid3 (AUTHOR), Ismaeel, Mishal3 (AUTHOR) |
| Source: | International Journal of Quantum Chemistry. 12/15/2024, Vol. 124 Issue 24, p1-12. 12p. |
| Subjects: | Molecular connectivity index, Boiling-points, Melting points, Molecular structure, Molecules |
| Abstract: | Topological indices (TIs) are numerical parameters that characterize the biochemical and physio‐chemical properties of compounds. These graph‐based descriptors are valuable tools for predicting key attributes, such as melting points, boiling points, bond energies, and bond lengths, based on the molecular structures of the compounds. A variety of TIs have been developed, including the Randić index, Zagreb index, atom‐bond connectivity index, geometric index, and harmonic index. In this work, we introduce a new topological index called the neighborhood face index, which demonstrates a strong correlation with various physical properties such as bond energies and boiling points, achieving a correlation coefficient of R≥0.9994$$ R\ge 0.9994 $$. This indicates its robust predictive capability. Furthermore, the results are thoroughly analyzed using graphical tools to provide deeper insights. [ABSTRACT FROM AUTHOR] |
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| Database: | Engineering Source |
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| Abstract: | Topological indices (TIs) are numerical parameters that characterize the biochemical and physio‐chemical properties of compounds. These graph‐based descriptors are valuable tools for predicting key attributes, such as melting points, boiling points, bond energies, and bond lengths, based on the molecular structures of the compounds. A variety of TIs have been developed, including the Randić index, Zagreb index, atom‐bond connectivity index, geometric index, and harmonic index. In this work, we introduce a new topological index called the neighborhood face index, which demonstrates a strong correlation with various physical properties such as bond energies and boiling points, achieving a correlation coefficient of R≥0.9994$$ R\ge 0.9994 $$. This indicates its robust predictive capability. Furthermore, the results are thoroughly analyzed using graphical tools to provide deeper insights. [ABSTRACT FROM AUTHOR] |
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| ISSN: | 00207608 |
| DOI: | 10.1002/qua.27524 |
