New Molecular Descriptors based upon the Euler Equations for Chemical Graphs

The Euler equations for the chemical graphs are an extension of such equations for the polyhedra. These equations admit several potential forms of molecular descriptors that can be used in the characterizations of the properties of polycyclic aromatic hydrocarbons (PAH) in a typical Quantitative Str...

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Detalles Bibliográficos
Autores principales: Duchowicz, Pablo Román, Bucknum, Michael J., Castro, Eduardo Alberto
Formato: Articulo
Lenguaje:Inglés
Publicado: 2006
Materias:
Química
QSPR theory
polycyclic aromatic hydrocarbons
Euler equations
Schlaefli indexes
Acceso en línea:http://sedici.unlp.edu.ar/handle/10915/136810
Aporte de:
SEDICI (UNLP) de Universidad Nacional de La Plata
id I19-R120-10915-136810
record_format dspace
institution Universidad Nacional de La Plata
institution_str I-19
repository_str R-120
collection SEDICI (UNLP)
language Inglés
topic Química
QSPR theory
polycyclic aromatic hydrocarbons
Euler equations
Schlaefli indexes
spellingShingle Química
QSPR theory
polycyclic aromatic hydrocarbons
Euler equations
Schlaefli indexes
Duchowicz, Pablo Román
Bucknum, Michael J.
Castro, Eduardo Alberto
New Molecular Descriptors based upon the Euler Equations for Chemical Graphs
topic_facet Química
QSPR theory
polycyclic aromatic hydrocarbons
Euler equations
Schlaefli indexes
description The Euler equations for the chemical graphs are an extension of such equations for the polyhedra. These equations admit several potential forms of molecular descriptors that can be used in the characterizations of the properties of polycyclic aromatic hydrocarbons (PAH) in a typical Quantitative Structure Property–Activity Relationship (QSPR-QSAR). In this paper we describe the nature of these Euler relations for hydrocarbon graphs and the descriptors they admit, applying them to predict 37 boiling points (BP), 26 n-octanol/water partition coefficients (log(kow)), and 47 retention time indexes (RI) for reversed-phase liquid chromatography analysis. Final results suggest that these new descriptors can be used to complement others in a QSPR-QSAR study.
format Articulo
Articulo
author Duchowicz, Pablo Román
Bucknum, Michael J.
Castro, Eduardo Alberto
author_facet Duchowicz, Pablo Román
Bucknum, Michael J.
Castro, Eduardo Alberto
author_sort Duchowicz, Pablo Román
title New Molecular Descriptors based upon the Euler Equations for Chemical Graphs
title_short New Molecular Descriptors based upon the Euler Equations for Chemical Graphs
title_full New Molecular Descriptors based upon the Euler Equations for Chemical Graphs
title_fullStr New Molecular Descriptors based upon the Euler Equations for Chemical Graphs
title_full_unstemmed New Molecular Descriptors based upon the Euler Equations for Chemical Graphs
title_sort new molecular descriptors based upon the euler equations for chemical graphs
publishDate 2006
url http://sedici.unlp.edu.ar/handle/10915/136810
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AT bucknummichaelj newmoleculardescriptorsbasedupontheeulerequationsforchemicalgraphs
AT castroeduardoalberto newmoleculardescriptorsbasedupontheeulerequationsforchemicalgraphs
bdutipo_str Repositorios
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