Upgrading the Wiener index

The Wiener index W is the oldest molecular-graph-based structure-descriptor. It is defined as the sum of the distances of all pairs of vertices of the molecular graph G, where the distance is the number of edges in the shortest path connecting the respective vertices, and where G is the hydrogen-dep...

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Autores principales: Castro, Eduardo Alberto, Gutman, Ivan, Marino, Damián José Gabriel, Peruzzo, Pablo José
Formato: Articulo
Lenguaje:Inglés
Publicado: 2002
Materias:
Ciencias Exactas
Química
chemical bond
3D-structure descriptors
correlation analysis
chemical graph theory
QSAR
geometry
QSPR
mathematical model
topological index
Wiener index
Acceso en línea:http://sedici.unlp.edu.ar/handle/10915/29042
http://www.doiserbia.nb.rs/Article.aspx?ID=0352-51390210647C&AspxAutoDetectCookieSupport=1
Aporte de:
SEDICI (UNLP) de Universidad Nacional de La Plata
id I19-R120-10915-29042
record_format dspace
institution Universidad Nacional de La Plata
institution_str I-19
repository_str R-120
collection SEDICI (UNLP)
language Inglés
topic Ciencias Exactas
Química
chemical bond
3D-structure descriptors
correlation analysis
chemical graph theory
QSAR
geometry
QSPR
mathematical model
topological index
Wiener index
spellingShingle Ciencias Exactas
Química
chemical bond
3D-structure descriptors
correlation analysis
chemical graph theory
QSAR
geometry
QSPR
mathematical model
topological index
Wiener index
Castro, Eduardo Alberto
Gutman, Ivan
Marino, Damián José Gabriel
Peruzzo, Pablo José
Upgrading the Wiener index
topic_facet Ciencias Exactas
Química
chemical bond
3D-structure descriptors
correlation analysis
chemical graph theory
QSAR
geometry
QSPR
mathematical model
topological index
Wiener index
description The Wiener index W is the oldest molecular-graph-based structure-descriptor. It is defined as the sum of the distances of all pairs of vertices of the molecular graph G, where the distance is the number of edges in the shortest path connecting the respective vertices, and where G is the hydrogen-depleted molecular graph. This seemingly very simple topological index could be "upgraded" (a) by using as the distance the sum of the bond lengths along the shortest path, or (b) by using the Euclidean distance between the respective pairs of atoms. Each of these "upgraded" Wiener indices could be computed either (α) for the hydrogen-depleted or (β) for the hydrogen-filled molecular graph. We provide examples showing that none of the modifications (aα), (aβ), (bα), (bβ) yields better results than the ordinary Wiener index, and that there is a very good linear correlation between W and its "upgraded" variants.
format Articulo
Articulo
author Castro, Eduardo Alberto
Gutman, Ivan
Marino, Damián José Gabriel
Peruzzo, Pablo José
author_facet Castro, Eduardo Alberto
Gutman, Ivan
Marino, Damián José Gabriel
Peruzzo, Pablo José
author_sort Castro, Eduardo Alberto
title Upgrading the Wiener index
title_short Upgrading the Wiener index
title_full Upgrading the Wiener index
title_fullStr Upgrading the Wiener index
title_full_unstemmed Upgrading the Wiener index
title_sort upgrading the wiener index
publishDate 2002
url http://sedici.unlp.edu.ar/handle/10915/29042
http://www.doiserbia.nb.rs/Article.aspx?ID=0352-51390210647C&AspxAutoDetectCookieSupport=1
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AT marinodamianjosegabriel upgradingthewienerindex
AT peruzzopablojose upgradingthewienerindex
bdutipo_str Repositorios
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