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| Título: | Theoretical study of the bond energy in n-silanes and n-germanes: Comparison with n-alkanes |
Autor: | Alkorta, Ibon CSIC ORCID ; Elguero, José CSIC ORCID | Fecha de publicación: | 2006 | Editor: | Elsevier | Citación: | Chemical Physics Letters 429: 58- 61 (2006) | Resumen: | The bond dissociation enthalpies in n-silanes and n-germanes have been studied with the G2MP2 and G3B3 computational methods. The results have been compared with those of the corresponding n-alkanes. The differences observed in the three families of compounds have been rationalized using the calculated hyperpolarization effect in each family. In addition, the conformational profiles of X2H6 molecules, X = C, Si, and Ge, have been compared. © 2006 Elsevier B.V. All rights reserved. | Versión del editor: | http://dx.doi.org/10.1016/j.cplett.2006.08.012 | URI: | http://hdl.handle.net/10261/73637 | DOI: | 10.1016/j.cplett.2006.08.012 | Identificadores: | doi: 10.1016/j.cplett.2006.08.012 issn: 0009-2614 |
| Aparece en las colecciones: | (IQM) Artículos |
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