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Título: | A theoretical and experimental NMR study of (+)-biotin methyl ester |
Autor: | San María, D.; Claramunt, Rosa M.; Herranz, Fernando CSIC ORCID CVN; Alkorta, Ibon CSIC ORCID ; Elguero, José CSIC ORCID | Fecha de publicación: | 2009 | Editor: | Elsevier | Citación: | Journal of Molecular Structure 920: 323- 326 (2009) | Resumen: | The structure in solution and in the solid state of (+)-biotin methyl ester is discussed based on NMR chemical shifts measured in CDCl3 solution and in the solid state together with GIAO calculations at the B3LYP/6-311++G** theoretical level. In the solid state, only the extended conformation exists while in CDCl3 solution a small amount of a IMHB conformation is present in a fast dynamic equilibrium with the preceding one. The HB involves the C{double bond, long}O oxygen atom of the ester. © 2008 Elsevier B.V. All rights reserved. | Versión del editor: | http://dx.doi.org/10.1016/j.molstruc.2008.11.027 | URI: | http://hdl.handle.net/10261/65519 | DOI: | 10.1016/j.molstruc.2008.11.027 | Identificadores: | doi: 10.1016/j.molstruc.2008.11.027 issn: 0022-2860 |
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