Ab initio and in-crystal geometry of trans-1,4-dibromo-1,4-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, G.A., Barón, M., Punte, G.
Formato:	JOUR
Materias:	Cyclohexane derivatives Driving forces Molecular engineering Substituted cyclohexane conformation 1,4 dibromo 1,4 dicarboxymethylcyclohexane cyclohexane derivative unclassified drug article chemical structure conformation conformational transition crystal structure geometry hydrogen bond X ray crystallography X ray diffraction
Acceso en línea:	http://hdl.handle.net/20.500.12110/paper_10400400_v11_n1_p35_Echeverria
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

id	todo:paper_10400400_v11_n1_p35_Echeverria
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spelling	todo:paper_10400400_v11_n1_p35_Echeverria2023-10-03T15:57:45Z Ab initio and in-crystal geometry of trans-1,4-dibromo-1,4-dicarboxymethylcyclohexane Echeverría, G.A. Barón, M. Punte, G. Cyclohexane derivatives Driving forces Molecular engineering Substituted cyclohexane conformation 1,4 dibromo 1,4 dicarboxymethylcyclohexane cyclohexane derivative unclassified drug article chemical structure conformation conformational transition crystal structure geometry hydrogen bond X ray crystallography X ray diffraction 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. Fil:Barón, M. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_10400400_v11_n1_p35_Echeverria
institution	Universidad de Buenos Aires
institution_str	I-28
repository_str	R-134
collection	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic	Cyclohexane derivatives Driving forces Molecular engineering Substituted cyclohexane conformation 1,4 dibromo 1,4 dicarboxymethylcyclohexane cyclohexane derivative unclassified drug article chemical structure conformation conformational transition crystal structure geometry hydrogen bond X ray crystallography X ray diffraction
spellingShingle	Cyclohexane derivatives Driving forces Molecular engineering Substituted cyclohexane conformation 1,4 dibromo 1,4 dicarboxymethylcyclohexane cyclohexane derivative unclassified drug article chemical structure conformation conformational transition crystal structure geometry hydrogen bond X ray crystallography X ray diffraction Echeverría, G.A. Barón, M. Punte, G. Ab initio and in-crystal geometry of trans-1,4-dibromo-1,4-dicarboxymethylcyclohexane
topic_facet	Cyclohexane derivatives Driving forces Molecular engineering Substituted cyclohexane conformation 1,4 dibromo 1,4 dicarboxymethylcyclohexane cyclohexane derivative unclassified drug article chemical structure conformation conformational transition crystal structure geometry hydrogen bond X ray crystallography X ray diffraction
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	JOUR
author	Echeverría, G.A. Barón, M. Punte, G.
author_facet	Echeverría, G.A. Barón, M. Punte, G.
author_sort	Echeverría, G.A.
title	Ab initio and in-crystal geometry of trans-1,4-dibromo-1,4-dicarboxymethylcyclohexane
title_short	Ab initio and in-crystal geometry of trans-1,4-dibromo-1,4-dicarboxymethylcyclohexane
title_full	Ab initio and in-crystal geometry of trans-1,4-dibromo-1,4-dicarboxymethylcyclohexane
title_fullStr	Ab initio and in-crystal geometry of trans-1,4-dibromo-1,4-dicarboxymethylcyclohexane
title_full_unstemmed	Ab initio and in-crystal geometry of trans-1,4-dibromo-1,4-dicarboxymethylcyclohexane
title_sort	ab initio and in-crystal geometry of trans-1,4-dibromo-1,4-dicarboxymethylcyclohexane
url	http://hdl.handle.net/20.500.12110/paper_10400400_v11_n1_p35_Echeverria
work_keys_str_mv	AT echeverriaga abinitioandincrystalgeometryoftrans14dibromo14dicarboxymethylcyclohexane AT baronm abinitioandincrystalgeometryoftrans14dibromo14dicarboxymethylcyclohexane AT punteg abinitioandincrystalgeometryoftrans14dibromo14dicarboxymethylcyclohexane
_version_	1807314784699285504

Ab initio and in-crystal geometry of trans-1,4-dibromo-1,4-dicarboxymethylcyclohexane

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