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Título: | Relativistic effects on NMR parameters of halogen-bonded complexes |
Autor: | Alkorta, Ibon CSIC ORCID ; Elguero, José CSIC ORCID; Yañez, Manuel; Mó, Otilia CSIC ORCID; Montero-Campillo, M. Merced CSIC ORCID | Palabras clave: | Halogen bonding Astatine Relativistic efects NMR Absolute shieldings Nuclear quadrupolar coupling constants |
Fecha de publicación: | 2019 | Editor: | Molecular Diversity Preservation International | Citación: | Molecules 24 (2019) | Resumen: | Relativistic effects are found to be important for the estimation of NMR parameters in halogen-bonded complexes, mainly when they involve the heavier elements, iodine and astatine. A detailed study of 60 binary complexes formed between dihalogen molecules (XY with X, Y = F, Cl, Br, I and At) and four Lewis bases (NH, HO, PH and SH) was carried out at the MP2/aug-cc-pVTZ/aug-cc-pVTZ-PP computational level to show the extent of these effects. The NMR parameters (shielding and nuclear quadrupolar coupling constants) were computed using the relativistic Hamiltonian ZORA and compared to the values obtained with a non-relativistic Hamiltonian. The results show a mixture of the importance of the relativistic corrections as both the size of the halogen atom and the proximity of this atom to the basic site of the Lewis base increase. | Versión del editor: | http://dx.doi.org/10.3390/molecules24234399 | URI: | http://hdl.handle.net/10261/202804 | DOI: | 10.3390/molecules24234399 | Identificadores: | doi: 10.3390/molecules24234399 issn: 1420-3049 |
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