STUDY ON QSSR WITH THE ATOMIC IONICITY INDICES

In this paper, we find that stretching vibration frequencies of the X=0 for series of R1R2C=0, (RO)2CO, RC0(2)H, á-halogenated aldehydes, cross-RONO and R2NNO can be described by the ionicityindices of X and O atoms as follows: υ = aINI(O)+bINI X+c, where a, b, c are regression constants, a...

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Autores principales:	WU,YAXIN, NIE,CHANGMING, WU,RONGYAN, JIANG,SAIHONG, WEN,SONGNIAN
Lenguaje:	English
Publicado:	Sociedad Chilena de Química 2008
Materias:	stretching vibration frequency ultraviolet absorption spectrum X=0 bond ionicityindex
Acceso en línea:	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072008000300008
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spelling	oai:scielo:S0717-970720080003000082008-10-23STUDY ON QSSR WITH THE ATOMIC IONICITY INDICESWU,YAXINNIE,CHANGMINGWU,RONGYANJIANG,SAIHONGWEN,SONGNIAN stretching vibration frequency ultraviolet absorption spectrum X=0 bond ionicityindex In this paper, we find that stretching vibration frequencies of the X=0 for series of R1R2C=0, (RO)2CO, RC0(2)H, á-halogenated aldehydes, cross-RONO and R2NNO can be described by the ionicityindices of X and O atoms as follows: υ = aINI(O)+bINI X+c, where a, b, c are regression constants, and INI(X) , INI(O) represent the ionicityindices of X and O atoms. The efficiency of the model is verified by high correlation coefficients inthe range of 0.960-1.000. Similarly, the ultraviolet absorption energy of ketones can also be characterized by the ionicityindices of C and O as ΔE = aINI(O)+bINI X+c. The predicted results are in good agreement with the experimental ones. Furthermore, the good stability and powerful predictive ability of those models are proved by LOO methodinfo:eu-repo/semantics/openAccessSociedad Chilena de QuímicaJournal of the Chilean Chemical Society v.53 n.3 20082008-09-01text/htmlhttp://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072008000300008en10.4067/S0717-97072008000300008
institution	Scielo Chile
collection	Scielo Chile
language	English
topic	stretching vibration frequency ultraviolet absorption spectrum X=0 bond ionicityindex
spellingShingle	stretching vibration frequency ultraviolet absorption spectrum X=0 bond ionicityindex WU,YAXIN NIE,CHANGMING WU,RONGYAN JIANG,SAIHONG WEN,SONGNIAN STUDY ON QSSR WITH THE ATOMIC IONICITY INDICES
description	In this paper, we find that stretching vibration frequencies of the X=0 for series of R1R2C=0, (RO)2CO, RC0(2)H, á-halogenated aldehydes, cross-RONO and R2NNO can be described by the ionicityindices of X and O atoms as follows: υ = aINI(O)+bINI X+c, where a, b, c are regression constants, and INI(X) , INI(O) represent the ionicityindices of X and O atoms. The efficiency of the model is verified by high correlation coefficients inthe range of 0.960-1.000. Similarly, the ultraviolet absorption energy of ketones can also be characterized by the ionicityindices of C and O as ΔE = aINI(O)+bINI X+c. The predicted results are in good agreement with the experimental ones. Furthermore, the good stability and powerful predictive ability of those models are proved by LOO method
author	WU,YAXIN NIE,CHANGMING WU,RONGYAN JIANG,SAIHONG WEN,SONGNIAN
author_facet	WU,YAXIN NIE,CHANGMING WU,RONGYAN JIANG,SAIHONG WEN,SONGNIAN
author_sort	WU,YAXIN
title	STUDY ON QSSR WITH THE ATOMIC IONICITY INDICES
title_short	STUDY ON QSSR WITH THE ATOMIC IONICITY INDICES
title_full	STUDY ON QSSR WITH THE ATOMIC IONICITY INDICES
title_fullStr	STUDY ON QSSR WITH THE ATOMIC IONICITY INDICES
title_full_unstemmed	STUDY ON QSSR WITH THE ATOMIC IONICITY INDICES
title_sort	study on qssr with the atomic ionicity indices
publisher	Sociedad Chilena de Química
publishDate	2008
url	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072008000300008
work_keys_str_mv	AT wuyaxin studyonqssrwiththeatomicionicityindices AT niechangming studyonqssrwiththeatomicionicityindices AT wurongyan studyonqssrwiththeatomicionicityindices AT jiangsaihong studyonqssrwiththeatomicionicityindices AT wensongnian studyonqssrwiththeatomicionicityindices
_version_	1718445390449082368

STUDY ON QSSR WITH THE ATOMIC IONICITY INDICES

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