Molecular van der Waals Space and Topological Indices from the Distance Matrix
A comparative study of 36 molecular descriptors derived from the topologicaldistance matrix and van der Waals space is carried out within this paper. They arepartitioned into 16 generalized topological distance matrix indices, 11 topologicaldistance indices known in the literature (seven obtained fr...
| Main Authors: | , , , , , , |
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| Format: | Article |
| Language: | English |
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MDPI AG
2004-12-01
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| Series: | Molecules |
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| Online Access: | http://www.mdpi.com/1420-3049/9/12/1053/ |
| _version_ | 1819239948650283008 |
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| author | Seiman Corina Dan Dragos Ciprian Ciubotariu Tudor Olariu Vicentiu Vlaia Mihai Medeleanu Dan Ciubotariu |
| author_facet | Seiman Corina Dan Dragos Ciprian Ciubotariu Tudor Olariu Vicentiu Vlaia Mihai Medeleanu Dan Ciubotariu |
| author_sort | Seiman Corina |
| collection | DOAJ |
| description | A comparative study of 36 molecular descriptors derived from the topologicaldistance matrix and van der Waals space is carried out within this paper. They arepartitioned into 16 generalized topological distance matrix indices, 11 topologicaldistance indices known in the literature (seven obtained from eigenvalues/eigenvectors ofdistance matrix), and 9 van der Waals molecular descriptors. The generalized topologicaldistance indices, kδλ (λ = 1 – 3, k = 1 – 4), are introduced in this work on the basis ofreciprocical distance matrix. Intercorrelation analysis reveals that topological distanceindices mostly contain the same type of information, while van der Waals indices can bebound to the shape or the size of molecules. Furthermore, we found that topologicaldistance indices are good for describing molecular size, and they may be viewed as bulkparameters. The most accurate QSPR models for predicting boiling point of alkanes arebased on some of the generalized, eigenvalues/eigenvectors topological distance indicesand the van der Waals descriptors of molecular size. |
| first_indexed | 2024-12-23T14:00:14Z |
| format | Article |
| id | doaj.art-cba4c857f4144e12aec8016a7b43765b |
| institution | Directory Open Access Journal |
| issn | 1420-3049 |
| language | English |
| last_indexed | 2024-12-23T14:00:14Z |
| publishDate | 2004-12-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Molecules |
| spelling | doaj.art-cba4c857f4144e12aec8016a7b43765b2022-12-21T17:44:21ZengMDPI AGMolecules1420-30492004-12-019121053107810.3390/91201053Molecular van der Waals Space and Topological Indices from the Distance MatrixSeiman CorinaDan DragosCiprian CiubotariuTudor OlariuVicentiu VlaiaMihai MedeleanuDan CiubotariuA comparative study of 36 molecular descriptors derived from the topologicaldistance matrix and van der Waals space is carried out within this paper. They arepartitioned into 16 generalized topological distance matrix indices, 11 topologicaldistance indices known in the literature (seven obtained from eigenvalues/eigenvectors ofdistance matrix), and 9 van der Waals molecular descriptors. The generalized topologicaldistance indices, kδλ (λ = 1 – 3, k = 1 – 4), are introduced in this work on the basis ofreciprocical distance matrix. Intercorrelation analysis reveals that topological distanceindices mostly contain the same type of information, while van der Waals indices can bebound to the shape or the size of molecules. Furthermore, we found that topologicaldistance indices are good for describing molecular size, and they may be viewed as bulkparameters. The most accurate QSPR models for predicting boiling point of alkanes arebased on some of the generalized, eigenvalues/eigenvectors topological distance indicesand the van der Waals descriptors of molecular size.http://www.mdpi.com/1420-3049/9/12/1053/QSPRtopological distance indices (TDI)van der Waals molecular descriptors (vdWMD). |
| spellingShingle | Seiman Corina Dan Dragos Ciprian Ciubotariu Tudor Olariu Vicentiu Vlaia Mihai Medeleanu Dan Ciubotariu Molecular van der Waals Space and Topological Indices from the Distance Matrix Molecules QSPR topological distance indices (TDI) van der Waals molecular descriptors (vdWMD). |
| title | Molecular van der Waals Space and Topological Indices from the Distance Matrix |
| title_full | Molecular van der Waals Space and Topological Indices from the Distance Matrix |
| title_fullStr | Molecular van der Waals Space and Topological Indices from the Distance Matrix |
| title_full_unstemmed | Molecular van der Waals Space and Topological Indices from the Distance Matrix |
| title_short | Molecular van der Waals Space and Topological Indices from the Distance Matrix |
| title_sort | molecular van der waals space and topological indices from the distance matrix |
| topic | QSPR topological distance indices (TDI) van der Waals molecular descriptors (vdWMD). |
| url | http://www.mdpi.com/1420-3049/9/12/1053/ |
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