Ab Initio and in-Crystal Geometry of trans-1,4-Dibromo1,4-dicarboxymethylcyclohexane
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...
| Autores: | , , |
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| Tipo de recurso: | artículo |
| Estado: | Versión publicada |
| Fecha de publicación: | 2000 |
| País: | Argentina |
| Institución: | Universidad Nacional de La Plata |
| Repositorio: | SEDICI (UNLP) |
| Idioma: | inglés |
| OAI Identifier: | oai:sedici.unlp.edu.ar:10915/143186 |
| Acceso en línea: | http://sedici.unlp.edu.ar/handle/10915/143186 |
| Access Level: | acceso abierto |
| Palabra clave: | Química Substituted cyclohexane conformation cyclohexane derivatives molecular engineering driving forces |
| Sumario: | 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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