AN IMPROVED TOPOLOGICAL DESCRIPTOR EDm AND ITS APPLICATION

In this paper, on the basis of the topological index EDm derived from ionicity index matrix, improved distance matrix and branching degree matrix, we proposed the new topological descriptor EDm' by introducing the bond angle into hidden hydrogen graph of molecules and using the geometric distan...

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Autores principales:	NIE,CHANGMING, WU,YAXIN, WU,RONGYAN, WEN,SONGNIAN
Lenguaje:	English
Publicado:	Sociedad Chilena de Química 2012
Materias:	cis/trans isomers ionicity index matrix improved distance matrix branching degree matrix
Acceso en línea:	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072012000100001
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spelling	oai:scielo:S0717-970720120001000012012-07-19AN IMPROVED TOPOLOGICAL DESCRIPTOR EDm AND ITS APPLICATIONNIE,CHANGMINGWU,YAXINWU,RONGYANWEN,SONGNIAN cis/trans isomers ionicity index matrix improved distance matrix branching degree matrix In this paper, on the basis of the topological index EDm derived from ionicity index matrix, improved distance matrix and branching degree matrix, we proposed the new topological descriptor EDm' by introducing the bond angle into hidden hydrogen graph of molecules and using the geometric distance instead of the sum of bond length between two vertexes. The EDm describes the molecular structure more accurately, and realizes unique characterization to cis-trans isomers. The quantitative structure-property relationship (QSPR) models, with correlation coefficients (R) in the range of 0.984-1.000 for the boiling point (b.p.), the standard enthalpy of formation ( DfHmθ), the molar refraction (Rm) and the molar volume (Vm) of some cis-trans isomers for alkenes, are subsequently developed by index EDm'. Moreover, the good stability and predictive ability of the models were demonstrated by LOO (leave-one-out) method and RSP (random sampling prediction) method, which further manifests the index EDm has high potential of wide applications in QSPR study.info:eu-repo/semantics/openAccessSociedad Chilena de QuímicaJournal of the Chilean Chemical Society v.57 n.1 20122012-03-01text/htmlhttp://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072012000100001en10.4067/S0717-97072012000100001
institution	Scielo Chile
collection	Scielo Chile
language	English
topic	cis/trans isomers ionicity index matrix improved distance matrix branching degree matrix
spellingShingle	cis/trans isomers ionicity index matrix improved distance matrix branching degree matrix NIE,CHANGMING WU,YAXIN WU,RONGYAN WEN,SONGNIAN AN IMPROVED TOPOLOGICAL DESCRIPTOR EDm AND ITS APPLICATION
description	In this paper, on the basis of the topological index EDm derived from ionicity index matrix, improved distance matrix and branching degree matrix, we proposed the new topological descriptor EDm' by introducing the bond angle into hidden hydrogen graph of molecules and using the geometric distance instead of the sum of bond length between two vertexes. The EDm describes the molecular structure more accurately, and realizes unique characterization to cis-trans isomers. The quantitative structure-property relationship (QSPR) models, with correlation coefficients (R) in the range of 0.984-1.000 for the boiling point (b.p.), the standard enthalpy of formation ( DfHmθ), the molar refraction (Rm) and the molar volume (Vm) of some cis-trans isomers for alkenes, are subsequently developed by index EDm'. Moreover, the good stability and predictive ability of the models were demonstrated by LOO (leave-one-out) method and RSP (random sampling prediction) method, which further manifests the index EDm has high potential of wide applications in QSPR study.
author	NIE,CHANGMING WU,YAXIN WU,RONGYAN WEN,SONGNIAN
author_facet	NIE,CHANGMING WU,YAXIN WU,RONGYAN WEN,SONGNIAN
author_sort	NIE,CHANGMING
title	AN IMPROVED TOPOLOGICAL DESCRIPTOR EDm AND ITS APPLICATION
title_short	AN IMPROVED TOPOLOGICAL DESCRIPTOR EDm AND ITS APPLICATION
title_full	AN IMPROVED TOPOLOGICAL DESCRIPTOR EDm AND ITS APPLICATION
title_fullStr	AN IMPROVED TOPOLOGICAL DESCRIPTOR EDm AND ITS APPLICATION
title_full_unstemmed	AN IMPROVED TOPOLOGICAL DESCRIPTOR EDm AND ITS APPLICATION
title_sort	improved topological descriptor edm and its application
publisher	Sociedad Chilena de Química
publishDate	2012
url	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072012000100001
work_keys_str_mv	AT niechangming animprovedtopologicaldescriptoredmanditsapplication AT wuyaxin animprovedtopologicaldescriptoredmanditsapplication AT wurongyan animprovedtopologicaldescriptoredmanditsapplication AT wensongnian animprovedtopologicaldescriptoredmanditsapplication AT niechangming improvedtopologicaldescriptoredmanditsapplication AT wuyaxin improvedtopologicaldescriptoredmanditsapplication AT wurongyan improvedtopologicaldescriptoredmanditsapplication AT wensongnian improvedtopologicaldescriptoredmanditsapplication
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AN IMPROVED TOPOLOGICAL DESCRIPTOR EDm AND ITS APPLICATION

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