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Título: | A theoretical comparison of the chemical shifts of three related heterocycles: 1H-pyrazoles, 1H-1,2,4-triazoles and 1H-1,2,4-diazaphospholes |
Autor: | Alkorta, Ibon CSIC ORCID ; Blanco, Fernando CSIC; Elguero, José CSIC ORCID | Fecha de publicación: | 2010 | Editor: | Elsevier | Citación: | Journal of Molecular Structure: THEOCHEM 942: 1- 6 (2010) | Resumen: | Seventeen derivatives of 1H-pyrazoles, 1H-1,2,4-triazoles and 1H-1,2,4-diazaphospholes (three of them existing in two tautomeric forms, thus forming 20 families of compounds) were studied theoretically. At the GIAO/B3LYP/6-311++G(d,p) level, the calculations reproduce fairly well the available experimental chemical shifts. The completeness of the calculated absolute shieldings allows to discuss the relationships between the 4-position (CH, C, N and P) chemical shifts. There are noticeable differences due to the different contributions of the substituents at positions 3 and 5. © 2009 Elsevier B.V. All rights reserved. | Versión del editor: | http://dx.doi.org/10.1016/j.theochem.2009.11.024 | URI: | http://hdl.handle.net/10261/64727 | DOI: | 10.1016/j.theochem.2009.11.024 | Identificadores: | doi: 10.1016/j.theochem.2009.11.024 issn: 0166-1280 |
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