Ab Initio and in-Crystal Geometry of trans-1,4-Dibromo1,4-dicarboxymethylcyclohexane |
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Authors: | Gustavo A. Echeverría Máximo Barón Graciela Punte |
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Affiliation: | (1) 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;(2) Facultad de Ciencias Exactas y Naturales, Universidad de Belgrano, Villanueva 1324, 1426 Buenos Aires, Argentina;(3) Depto. de Física, Facultad de Ciencias Exactas, PROFIMO and LANADI, La Plata, Argentina |
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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. |
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Keywords: | Substituted cyclohexane conformation cyclohexane derivatives molecular engineering driving forces |
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