THEORETICAL AND CHEMOMETRIC STUDY OF SUBSTITUTED OXAZINES

The application of the Principal Component of Analysis (PCA) over the theoretical data of a series of substituted 1,3-oxazines helps to determine the factors that rule the conformational equilibrium. Repulsive and intertribal syn-1,3-diaxial interactions have been used as determiners for the axial s...

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Autores principales:	CONTRERAS,J. GUILLERMO, FERREIRA,MARCIA M.C, HURTADO,S. MARCELA, GERLI,LORENA, CASTILLO,ROSARIO
Lenguaje:	English
Publicado:	Sociedad Chilena de Química 2005
Materias:	PCA Analysis Oxazines Abinitio Methods
Acceso en línea:	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072005000400015
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spelling	oai:scielo:S0717-970720050004000152006-04-19THEORETICAL AND CHEMOMETRIC STUDY OF SUBSTITUTED OXAZINESCONTRERAS,J. GUILLERMOFERREIRA,MARCIA M.CHURTADO,S. MARCELAGERLI,LORENACASTILLO,ROSARIO PCA Analysis Oxazines Abinitio Methods The application of the Principal Component of Analysis (PCA) over the theoretical data of a series of substituted 1,3-oxazines helps to determine the factors that rule the conformational equilibrium. Repulsive and intertribal syn-1,3-diaxial interactions have been used as determiners for the axial structures, whereas dipolar interactions are preferred in the equatorial conformation. Theoretical variables such as hardness, charges, nuclear repulsion energy and bond order in the different nuclear sectors have been used. PCA method has been successfully used in predicting the hyperconjugative interactions that play an important role in the conformational equilibrium between a given pair of conformers of 1,3-oxazines. The studied 1,3-oxazines belong to three different groups of structures having the heterocyclic ring as a common feature. The axial structures are stabilized by two-electron/two-orbital interactions, whereas the equatorial structures are believed to be stabilized by syn-1,3-diaxial and dipole-dipole interactionsinfo:eu-repo/semantics/openAccessSociedad Chilena de QuímicaJournal of the Chilean Chemical Society v.50 n.4 20052005-12-01text/htmlhttp://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072005000400015en10.4067/S0717-97072005000400015
institution	Scielo Chile
collection	Scielo Chile
language	English
topic	PCA Analysis Oxazines Abinitio Methods
spellingShingle	PCA Analysis Oxazines Abinitio Methods CONTRERAS,J. GUILLERMO FERREIRA,MARCIA M.C HURTADO,S. MARCELA GERLI,LORENA CASTILLO,ROSARIO THEORETICAL AND CHEMOMETRIC STUDY OF SUBSTITUTED OXAZINES
description	The application of the Principal Component of Analysis (PCA) over the theoretical data of a series of substituted 1,3-oxazines helps to determine the factors that rule the conformational equilibrium. Repulsive and intertribal syn-1,3-diaxial interactions have been used as determiners for the axial structures, whereas dipolar interactions are preferred in the equatorial conformation. Theoretical variables such as hardness, charges, nuclear repulsion energy and bond order in the different nuclear sectors have been used. PCA method has been successfully used in predicting the hyperconjugative interactions that play an important role in the conformational equilibrium between a given pair of conformers of 1,3-oxazines. The studied 1,3-oxazines belong to three different groups of structures having the heterocyclic ring as a common feature. The axial structures are stabilized by two-electron/two-orbital interactions, whereas the equatorial structures are believed to be stabilized by syn-1,3-diaxial and dipole-dipole interactions
author	CONTRERAS,J. GUILLERMO FERREIRA,MARCIA M.C HURTADO,S. MARCELA GERLI,LORENA CASTILLO,ROSARIO
author_facet	CONTRERAS,J. GUILLERMO FERREIRA,MARCIA M.C HURTADO,S. MARCELA GERLI,LORENA CASTILLO,ROSARIO
author_sort	CONTRERAS,J. GUILLERMO
title	THEORETICAL AND CHEMOMETRIC STUDY OF SUBSTITUTED OXAZINES
title_short	THEORETICAL AND CHEMOMETRIC STUDY OF SUBSTITUTED OXAZINES
title_full	THEORETICAL AND CHEMOMETRIC STUDY OF SUBSTITUTED OXAZINES
title_fullStr	THEORETICAL AND CHEMOMETRIC STUDY OF SUBSTITUTED OXAZINES
title_full_unstemmed	THEORETICAL AND CHEMOMETRIC STUDY OF SUBSTITUTED OXAZINES
title_sort	theoretical and chemometric study of substituted oxazines
publisher	Sociedad Chilena de Química
publishDate	2005
url	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072005000400015
work_keys_str_mv	AT contrerasjguillermo theoreticalandchemometricstudyofsubstitutedoxazines AT ferreiramarciamc theoreticalandchemometricstudyofsubstitutedoxazines AT hurtadosmarcela theoreticalandchemometricstudyofsubstitutedoxazines AT gerlilorena theoreticalandchemometricstudyofsubstitutedoxazines AT castillorosario theoreticalandchemometricstudyofsubstitutedoxazines
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THEORETICAL AND CHEMOMETRIC STUDY OF SUBSTITUTED OXAZINES

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