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Título: | A theoretical analysis of the conformational space of tris(2-methylbenzimidazol-1-yl)methane |
Autor: | Alkorta, Ibon CSIC ORCID ; Elguero, José CSIC ORCID | Fecha de publicación: | 2010 | Editor: | Pergamon Press | Citación: | Tetrahedron Asymmetry 21: 437- 442 (2010) | Resumen: | The conformation surface of tris(2-methylbenzimidazol-1-yl)methane has been explored locating four minima (uuu, uud, udd and ddd, each one corresponding to two enantiomers, the P and the M) and seven transition states. The known experimental barrier to racemization (119 kJ mol-1) was calculated to be about 110 kJ mol-1 (uuu or uud stereoisomers). GIAO calculations of absolute shieldings correlate very well with 1H and 13C NMR chemical shifts. Finally, the specific rotation of the four minima was calculated allowing us to identify the absolute configuration of the first eluted enantiomer. © 2010 Elsevier Ltd. All rights reserved. | Versión del editor: | http://dx.doi.org/10.1016/j.tetasy.2010.02.023 | URI: | http://hdl.handle.net/10261/64704 | DOI: | 10.1016/j.tetasy.2010.02.023 | Identificadores: | doi: 10.1016/j.tetasy.2010.02.023 issn: 0957-4166 |
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