Ab Initio and in-Crystal Geometry of trans-1,4-Dibromo1,4-dicarboxymethylcyclohexane

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The structure of trans-1,4-dibromo-1,4-dicarboxymethylcyclohexane (I) has been determined by single crystal x-ray diffraction. The molecules, located on symmetry centers, are in the rigid chair conformation with the Br and COOCH3 axial and equatorial, respectively. The molecular geometry observed in...

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Detalles Bibliográficos
Autores principales:	Echeverría, Gustavo Alberto, Barón, Máximo, Punte, Graciela María del Carmen
Formato:	Articulo
Lenguaje:	Inglés
Publicado:	2000
Materias:	Química Substituted cyclohexane conformation cyclohexane derivatives molecular engineering driving forces
Acceso en línea:	http://sedici.unlp.edu.ar/handle/10915/143186
Aporte de:	SEDICI (UNLP) de Universidad Nacional de La Plata

id	I19-R120-10915-143186
record_format	dspace
institution	Universidad Nacional de La Plata
institution_str	I-19
repository_str	R-120
collection	SEDICI (UNLP)
language	Inglés
topic	Química Substituted cyclohexane conformation cyclohexane derivatives molecular engineering driving forces
spellingShingle	Química Substituted cyclohexane conformation cyclohexane derivatives molecular engineering driving forces Echeverría, Gustavo Alberto Barón, Máximo Punte, Graciela María del Carmen Ab Initio and in-Crystal Geometry of trans-1,4-Dibromo1,4-dicarboxymethylcyclohexane
topic_facet	Química Substituted cyclohexane conformation cyclohexane derivatives molecular engineering driving forces
description	The structure of trans-1,4-dibromo-1,4-dicarboxymethylcyclohexane (I) has been determined by single crystal x-ray diffraction. The molecules, located on symmetry centers, are in the rigid chair conformation with the Br and COOCH3 axial and equatorial, respectively. The molecular geometry observed in the crystal is similar to that calculated for the isolated molecule using ab initio calculations performed at the HF/6-31(d) level. A peculiar arrangement of the carboxymethyl substituents, along with short contacts involving the Br atoms, seem to play a role in the stabilization of the crystalline structure.
format	Articulo Articulo
author	Echeverría, Gustavo Alberto Barón, Máximo Punte, Graciela María del Carmen
author_facet	Echeverría, Gustavo Alberto Barón, Máximo Punte, Graciela María del Carmen
author_sort	Echeverría, Gustavo Alberto
title	Ab Initio and in-Crystal Geometry of trans-1,4-Dibromo1,4-dicarboxymethylcyclohexane
title_short	Ab Initio and in-Crystal Geometry of trans-1,4-Dibromo1,4-dicarboxymethylcyclohexane
title_full	Ab Initio and in-Crystal Geometry of trans-1,4-Dibromo1,4-dicarboxymethylcyclohexane
title_fullStr	Ab Initio and in-Crystal Geometry of trans-1,4-Dibromo1,4-dicarboxymethylcyclohexane
title_full_unstemmed	Ab Initio and in-Crystal Geometry of trans-1,4-Dibromo1,4-dicarboxymethylcyclohexane
title_sort	ab initio and in-crystal geometry of trans-1,4-dibromo1,4-dicarboxymethylcyclohexane
publishDate	2000
url	http://sedici.unlp.edu.ar/handle/10915/143186
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bdutipo_str	Repositorios
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Ab Initio and in-Crystal Geometry of trans-1,4-Dibromo1,4-dicarboxymethylcyclohexane

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