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Abstract:

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.

Registro:

Documento: Artículo
Título:Ab initio and in-crystal geometry of trans-1,4-dibromo-1,4-dicarboxymethylcyclohexane
Autor:Echeverría, G.A.; Barón, M.; Punte, G.
Filiación:PROFIMO and LANADI, Depto. de Física, Facultad de Ciencias Exactas La Plata, Argentina
Facultad de Ingeniería, Universidad Nacional de La Plata, C.C.67-(1900) La Plata, Argentina
Facultad de Ciencias Exactas y Naturales, Universidad de Belgrano, Villanueva 1324, 1426 Buenos Aires, Argentina
Palabras clave: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
Año:2000
Volumen:11
Número:1
Página de inicio:35
Página de fin:40
DOI: http://dx.doi.org/10.1023/A:1009216305908
Título revista:Structural Chemistry
Título revista abreviado:Struct Chem
ISSN:10400400
CODEN:STCHE
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10400400_v11_n1_p35_Echeverria

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Citas:

---------- APA ----------
Echeverría, G.A., Barón, M. & Punte, G. (2000) . Ab initio and in-crystal geometry of trans-1,4-dibromo-1,4-dicarboxymethylcyclohexane. Structural Chemistry, 11(1), 35-40.
http://dx.doi.org/10.1023/A:1009216305908
---------- CHICAGO ----------
Echeverría, G.A., Barón, M., Punte, G. "Ab initio and in-crystal geometry of trans-1,4-dibromo-1,4-dicarboxymethylcyclohexane" . Structural Chemistry 11, no. 1 (2000) : 35-40.
http://dx.doi.org/10.1023/A:1009216305908
---------- MLA ----------
Echeverría, G.A., Barón, M., Punte, G. "Ab initio and in-crystal geometry of trans-1,4-dibromo-1,4-dicarboxymethylcyclohexane" . Structural Chemistry, vol. 11, no. 1, 2000, pp. 35-40.
http://dx.doi.org/10.1023/A:1009216305908
---------- VANCOUVER ----------
Echeverría, G.A., Barón, M., Punte, G. Ab initio and in-crystal geometry of trans-1,4-dibromo-1,4-dicarboxymethylcyclohexane. Struct Chem. 2000;11(1):35-40.
http://dx.doi.org/10.1023/A:1009216305908