AMBIENTUM BIOETHICA BIOLOGIA CHEMIA DIGITALIA DRAMATICA EDUCATIO ARTIS GYMNAST. ENGINEERING EPHEMERIDES EUROPAEA GEOGRAPHIA GEOLOGIA HISTORIA HISTORIA ARTIUM INFORMATICA IURISPRUDENTIA MATHEMATICA MUSICA NEGOTIA OECONOMICA PHILOLOGIA PHILOSOPHIA PHYSICA POLITICA PSYCHOLOGIA-PAEDAGOGIA SOCIOLOGIA THEOLOGIA CATHOLICA THEOLOGIA CATHOLICA LATIN THEOLOGIA GR.-CATH. VARAD THEOLOGIA ORTHODOXA THEOLOGIA REF. TRANSYLVAN
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STUDIA CHEMIA - Ediţia nr.4(II) din 2009 | |||||||
Articol: |
USING THE TOPOLOGICAL INDEX ZEP IN QSPR STUDIES OF ALCOHOLS. Autori: ZOIŢA MĂRIOARA BERINDE. |
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Rezumat: The paper is devoted to the modelling of a class of molecular compounds containing heteroatoms (alcohols) by means of the concept of weighted electronic distance and the corresponding connectivity matrix CEP. A topological index derived from this matrix, the ZEP topological index, is then correlated with the boiling point (BP) and the water solubility (log(1/S)) of alcohols, using simple and multiple linear regression analysis. In order to improve the simple models we also calculated a novel parameter, Hd, derived from the usual topological distances between the vertices of the graph. The obtained results indicate the combination of ZEP and Hd indices as a promise in the QSPR analysis of complex compounds.
Keywords: weighted electronic distance; CEP connectivity matrix; ZEP topological index; parameter Hd, linear regression analysis. |
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