molecular van der waals space and topological indices from the distance matrix分子范德华距离矩阵空间和拓扑指数.pdfVIP

Molecules 2004, 9, 1053-1078 molecules ISSN 1420-3049 Molecular van der Waals Space and Topological Indices from the Distance Matrix Dan Ciubotariu 1,*, Mihai Medeleanu 2, Vicentiu Vlaia 1, Tudor Olariu 3, Ciprian Ciubotariu 4, 1 1 Dan Dragos and Seiman Corina 1 Department of Organic Chemistry, Faculty of Pharmacy, P-ta Eftimie Murgu No. 2, 300041 Timisoara, Romania 2 Department of Organic Chemistry, Chemical Engineering Faculty, University “Politehnica”, Str. Bocsa 6, 300001 Timisoara, Romania, Tel. +40 (256) 404219, e-mail medeleanu@chem.utt.ro 3 152 Davey Laboratory, Department of Chemistry, Penn State University, University Park, PA 16802, USA 4 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; e-mail dciubotariu@mail.dnttm.ro; Tel.: (+40) 256-201883, Fax : (+40) 256-490626. Received: 1 June 2004 / Accepted: 7 October 2004 / Published: 31 December 2004 Abstract: A comparative study of 36 molecular descriptors derived from the topological distance matrix and van der Waals space is carried out within this paper. They are partitioned into 16 generalized topological distance matrix indices, 11 topological distance indices known in the literature (seven obtained from eigenvalues/eigenvectors of distance matrix), and 9 van der Waals molecular descriptors. The generalized topological distance indices, kδ (λ = 1 – 3, k = 1 – 4), are introduced in this