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MATRIX MATHEMATICAL MODELS USED IN THE REPRESENTATION OF MOLECULAR STRUCTURES


ZOIĆąA-MĂRIOARA BERINDE
Department of Chemistry and Biology, North University of Baia Mare, Romania Victoriei 76 4800 Baia Mare, ROMANIA, e-mail : zoitaberinde@ubm.ro, zoita_berinde@yahoo.com

Issue:

SSRSMI, Number 2, Volume XIX

Section:

Volume 19, Number 2

Abstract:

Mathematics is very useful in chemistry, among other things, to produce models. In this paper we propose a brief description of a mathematical model of the chemical structures using matrices associated to the molecular graphs. These matrices provide a source for obtaining some important molecular descriptors that can be used in QSPR (Quantitative Structure - Property Relationship) and QSAR (Quantitative Structure − Activity Relationships). Using the notions of weighted electronic distance (w.e.d.) introduced by the author in [11], we present the weighted electronic connectivity matrix (CEP), associated to a chemical graph and also illustrate the calculation technique of ZEP index.

Keywords:

molecular graph, electronic weighted distance, topological index.

Code [ID]:

SSRSMI200902V19S01A0005 [0003117]

Full paper:

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