Next Article in Journal
Quantitative Structure – Antioxidant Activity Relationships of Flavonoid Compounds
Previous Article in Journal
Application of ‘Inductive’ QSAR Descriptors for Quantification of Antibacterial Activity of Cationic Polypeptides
Article Menu

Export Article

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

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

Department of Organic Chemistry, Faculty of Pharmacy, P-ta Eftimie Murgu No. 2, 300041 Timisoara, Romania
Department of Organic Chemistry, Chemical Engineering Faculty, University “Politehnica”, Str.Bocsa 6, 300001 Timisoara, Romania
152 Davey Laboratory, Department of Chemistry, Penn State University, University Park, PA 16802, USA
Department of Computer Sciences, Faculty of Automation and Computer Sciences, Technical University “Politehnica”, Bd. Vasile Parvan Nr. 2, 300223 Timisoara, Romania
Author to whom correspondence should be addressed.
Received: 1 June 2004 / Accepted: 7 October 2004 / Published: 31 December 2004
View Full-Text   |   Download PDF [324 KB, uploaded 18 June 2014]


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). QSPR; topological distance indices (TDI); van der Waals molecular descriptors (vdWMD).
This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

Scifeed alert for new publications

Never miss any articles matching your research from any publisher
  • Get alerts for new papers matching your research
  • Find out the new papers from selected authors
  • Updated daily for 49'000+ journals and 6000+ publishers
  • Define your Scifeed now

SciFeed Share & Cite This Article

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.

Show more citation formats Show less citations formats

Related Articles

Article Metrics

Article Access Statistics



[Return to top]

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