MATRIX MATHEMATICAL MODELS USED IN THE REPRESENTATION OF MOLECULAR STRUCTURES
ZOIĆąA-MÄRIOARA 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
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 â 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.