On Relationships of Eigenvalue–Based Topological Molecular Descriptors
Three eigenvalue-based topological molecular descriptors are compared using several datasets of alkanes. Two of them are well-known and frequently employed in various QSPR/QSAR investigations, and third-one is a newly derived whose predictive potential is yet to be proven. The relations among them a...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
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Slovenian Chemical Society
2020-03-01
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| Series: | Acta Chimica Slovenica |
| Subjects: | |
| Online Access: | https://journals.matheo.si/index.php/ACSi/article/view/5520 |
| _version_ | 1811204357518000128 |
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| author | Izudin Redžepović Boris Furtula |
| author_facet | Izudin Redžepović Boris Furtula |
| author_sort | Izudin Redžepović |
| collection | DOAJ |
| description | Three eigenvalue-based topological molecular descriptors are compared using several datasets of alkanes. Two of them are well-known and frequently employed in various QSPR/QSAR investigations, and third-one is a newly derived whose predictive potential is yet to be proven. The relations among them are found and discussed. Structural parameters that govern these relations are identified and the corresponding formulas based on multiple linear regression have been obtained. It has been shown that all three investigated indices are encoding almost the same structural information of a molecule. They differ only by the extent of the sensitivity on a structural branching of a molecule and on the number of non-bonding molecular orbitals. |
| first_indexed | 2024-04-12T03:11:46Z |
| format | Article |
| id | doaj.art-19e0f97e7018489bbb2f4835faa441c6 |
| institution | Directory Open Access Journal |
| issn | 1318-0207 1580-3155 |
| language | English |
| last_indexed | 2024-04-12T03:11:46Z |
| publishDate | 2020-03-01 |
| publisher | Slovenian Chemical Society |
| record_format | Article |
| series | Acta Chimica Slovenica |
| spelling | doaj.art-19e0f97e7018489bbb2f4835faa441c62022-12-22T03:50:20ZengSlovenian Chemical SocietyActa Chimica Slovenica1318-02071580-31552020-03-0167131231810.17344/acsi.2019.5520773On Relationships of Eigenvalue–Based Topological Molecular DescriptorsIzudin RedžepovićBoris FurtulaThree eigenvalue-based topological molecular descriptors are compared using several datasets of alkanes. Two of them are well-known and frequently employed in various QSPR/QSAR investigations, and third-one is a newly derived whose predictive potential is yet to be proven. The relations among them are found and discussed. Structural parameters that govern these relations are identified and the corresponding formulas based on multiple linear regression have been obtained. It has been shown that all three investigated indices are encoding almost the same structural information of a molecule. They differ only by the extent of the sensitivity on a structural branching of a molecule and on the number of non-bonding molecular orbitals.https://journals.matheo.si/index.php/ACSi/article/view/5520graph energyestrada indexresolvent energy of a grapheigenvaluesadjacency matrix |
| spellingShingle | Izudin Redžepović Boris Furtula On Relationships of Eigenvalue–Based Topological Molecular Descriptors Acta Chimica Slovenica graph energy estrada index resolvent energy of a graph eigenvalues adjacency matrix |
| title | On Relationships of Eigenvalue–Based Topological Molecular Descriptors |
| title_full | On Relationships of Eigenvalue–Based Topological Molecular Descriptors |
| title_fullStr | On Relationships of Eigenvalue–Based Topological Molecular Descriptors |
| title_full_unstemmed | On Relationships of Eigenvalue–Based Topological Molecular Descriptors |
| title_short | On Relationships of Eigenvalue–Based Topological Molecular Descriptors |
| title_sort | on relationships of eigenvalue based topological molecular descriptors |
| topic | graph energy estrada index resolvent energy of a graph eigenvalues adjacency matrix |
| url | https://journals.matheo.si/index.php/ACSi/article/view/5520 |
| work_keys_str_mv | AT izudinredzepovic onrelationshipsofeigenvaluebasedtopologicalmoleculardescriptors AT borisfurtula onrelationshipsofeigenvaluebasedtopologicalmoleculardescriptors |