ELECTRONIC AND STRUCTURAL PROPERTIES OF 5-HYDROXY-7-METOXYFLAVANONE: A THEORETICAL APPROACH

Electronic and structural properties of two polymorphic modifications of 5-hydroxy-7-methoxyflavanone (pinostrobin) were theoretically investigated and compared with experimental crystallographic data. In the literature, four polymorphic modifications of pinostrobin had been reported. The present st...

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Autores principales:	PADILLA-CAMPOS,LUIS, ZARATE,RAMÓN A
Lenguaje:	English
Publicado:	Sociedad Chilena de Química 2016
Materias:	pinostrobin structural parameters electronic structure theoretical calculations
Acceso en línea:	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072016000400023
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spelling	oai:scielo:S0717-970720160004000232017-01-16ELECTRONIC AND STRUCTURAL PROPERTIES OF 5-HYDROXY-7-METOXYFLAVANONE: A THEORETICAL APPROACHPADILLA-CAMPOS,LUISZARATE,RAMÓN A pinostrobin structural parameters electronic structure theoretical calculations Electronic and structural properties of two polymorphic modifications of 5-hydroxy-7-methoxyflavanone (pinostrobin) were theoretically investigated and compared with experimental crystallographic data. In the literature, four polymorphic modifications of pinostrobin had been reported. The present study has established that only two of them are relevant as they differ only in the position of the methoxy group whereas other structures are derived from the rotation of the phenyl group. Both structures differ in about 1.5 kJ/mol, but the activation energy of methoxy torsion was greater than 16 kJ/mol. In addition, both have similar electronic structures but it was established with slight differences in reactivity.info:eu-repo/semantics/openAccessSociedad Chilena de QuímicaJournal of the Chilean Chemical Society v.61 n.4 20162016-12-01text/htmlhttp://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072016000400023en10.4067/S0717-97072016000400023
institution	Scielo Chile
collection	Scielo Chile
language	English
topic	pinostrobin structural parameters electronic structure theoretical calculations
spellingShingle	pinostrobin structural parameters electronic structure theoretical calculations PADILLA-CAMPOS,LUIS ZARATE,RAMÓN A ELECTRONIC AND STRUCTURAL PROPERTIES OF 5-HYDROXY-7-METOXYFLAVANONE: A THEORETICAL APPROACH
description	Electronic and structural properties of two polymorphic modifications of 5-hydroxy-7-methoxyflavanone (pinostrobin) were theoretically investigated and compared with experimental crystallographic data. In the literature, four polymorphic modifications of pinostrobin had been reported. The present study has established that only two of them are relevant as they differ only in the position of the methoxy group whereas other structures are derived from the rotation of the phenyl group. Both structures differ in about 1.5 kJ/mol, but the activation energy of methoxy torsion was greater than 16 kJ/mol. In addition, both have similar electronic structures but it was established with slight differences in reactivity.
author	PADILLA-CAMPOS,LUIS ZARATE,RAMÓN A
author_facet	PADILLA-CAMPOS,LUIS ZARATE,RAMÓN A
author_sort	PADILLA-CAMPOS,LUIS
title	ELECTRONIC AND STRUCTURAL PROPERTIES OF 5-HYDROXY-7-METOXYFLAVANONE: A THEORETICAL APPROACH
title_short	ELECTRONIC AND STRUCTURAL PROPERTIES OF 5-HYDROXY-7-METOXYFLAVANONE: A THEORETICAL APPROACH
title_full	ELECTRONIC AND STRUCTURAL PROPERTIES OF 5-HYDROXY-7-METOXYFLAVANONE: A THEORETICAL APPROACH
title_fullStr	ELECTRONIC AND STRUCTURAL PROPERTIES OF 5-HYDROXY-7-METOXYFLAVANONE: A THEORETICAL APPROACH
title_full_unstemmed	ELECTRONIC AND STRUCTURAL PROPERTIES OF 5-HYDROXY-7-METOXYFLAVANONE: A THEORETICAL APPROACH
title_sort	electronic and structural properties of 5-hydroxy-7-metoxyflavanone: a theoretical approach
publisher	Sociedad Chilena de Química
publishDate	2016
url	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072016000400023
work_keys_str_mv	AT padillacamposluis electronicandstructuralpropertiesof5hydroxy7metoxyflavanoneatheoreticalapproach AT zarateramona electronicandstructuralpropertiesof5hydroxy7metoxyflavanoneatheoreticalapproach
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ELECTRONIC AND STRUCTURAL PROPERTIES OF 5-HYDROXY-7-METOXYFLAVANONE: A THEORETICAL APPROACH

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