Molecules 2004, 9(12), 1053-1078; doi:10.3390/91201053
Article

Molecular van der Waals Space and Topological Indices from the Distance Matrix

1,* email, 2email, 1, 3, 4, 1 and 1
Received: 1 June 2004; Accepted: 7 October 2004 / Published: 31 December 2004
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
Abstract: 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.
Keywords: QSPR; topological distance indices (TDI); van der Waals molecular descriptors (vdWMD).
PDF Full-text Download PDF Full-Text [324 KB, uploaded 18 June 2014 19:26 CEST]

Export to BibTeX |
EndNote


MDPI and ACS Style

Ciubotariu, D.; Medeleanu, M.; Vlaia, V.; Olariu, T.; Ciubotariu, C.; Dragos, D.; Corina, S. Molecular van der Waals Space and Topological Indices from the Distance Matrix. Molecules 2004, 9, 1053-1078.

AMA Style

Ciubotariu D, Medeleanu M, Vlaia V, Olariu T, Ciubotariu C, Dragos D, Corina S. Molecular van der Waals Space and Topological Indices from the Distance Matrix. Molecules. 2004; 9(12):1053-1078.

Chicago/Turabian Style

Ciubotariu, Dan; Medeleanu, Mihai; Vlaia, Vicentiu; Olariu, Tudor; Ciubotariu, Ciprian; Dragos, Dan; Corina, Seiman. 2004. "Molecular van der Waals Space and Topological Indices from the Distance Matrix." Molecules 9, no. 12: 1053-1078.

Molecules EISSN 1420-3049 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert