Molecular Connectivity Indices of Iterated Line Graphs. A New Source of Descriptors for QSPR and QSAR Studies

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dc.contributor.authorErnesto Estrada
dc.contributor.authorN. Guevara
dc.contributor.authorİvan Gutman
dc.contributor.authorLuis A. Rodríguez
dc.coverage.spatialBolivia
dc.date.accessioned2026-03-22T15:40:59Z
dc.date.available2026-03-22T15:40:59Z
dc.date.issued1998
dc.descriptionCitaciones: 19
dc.description.abstractAbstract Connectivity indices χ of the line graph L and higher line graphs L n , n = 2, 3,…, of the molecular graph G are examined as possible structure-descriptors in QSPR and QSAR studies. In the case of alkanes, regression models based on χ(G), χ(L), χ(L2), χ(L 3) and χ(L4) are found to be significantly better than those based solely on the index χ(G), with χ(G) continuing to play an important role. This has been demonstrated for boiling point, molar volume, molar refraction and surface tension. The same model was then applied for predicting the microsomal p-hydroxylation of aniline by alcohols. The QSAR model obtained by using connectivity indices of higher line graphs represents a significant improvement respect to the model using solely χ(G).
dc.identifier.doi10.1080/10629369808039158
dc.identifier.urihttps://doi.org/10.1080/10629369808039158
dc.identifier.urihttps://andeanlibrary.org/handle/123456789/53797
dc.language.isoen
dc.publisherTaylor & Francis
dc.relation.ispartofSAR and QSAR in environmental research
dc.sourceUniversidad Central "Marta Abreu" de las Villas (UCLV)
dc.subjectQuantitative structure–activity relationship
dc.subjectTopological index
dc.subjectChemistry
dc.subjectLinear regression
dc.subjectMolecular descriptor
dc.subjectMathematics
dc.subjectStereochemistry
dc.subjectComputational chemistry
dc.titleMolecular Connectivity Indices of Iterated Line Graphs. A New Source of Descriptors for QSPR and QSAR Studies
dc.typearticle

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