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Título: | Characterizing complexes with F-li⋯N, H-Li⋯N, and CH 3Li⋯N lithium bonds: Structures, binding Energies, and spin - spin coupling constants |
Autor: | Del Bene, Janet E.; Alkorta, Ibon CSIC ORCID ; Elguero, José CSIC ORCID | Fecha de publicación: | 2009 | Editor: | American Chemical Society | Citación: | The journal of physical chemistry, A, Molecules, spectroscopy, kinetics, environment & general theory 113: 10327- 10334 (2009) | Resumen: | Ab initio calculations have been carried out to determine the structures, binding energies, and spin-spin coupling constants of complexes stabilized by X - Li⋯N bonds with F-Li, H-Li, and CH3Li as the Lewis acids. Complexes of these acids with the nitrogen bases N2, HCN, 1,3,5-triazine, pyrazine, 1,2,3-triazine, pyridine, and NH3 have linear X-Li⋯N bonds. Methylamine forms a nonlinear lithium bond only when F-Li is the lithium donor. Two bases, HN=CH2 and aziridine, form nonlinear X - Li⋯N bonds with each acid. Except for complexes with N 2, which have small binding energies of about 5 kcal/mol, the binding energies of lithium-bonded complexes are appreciable, varying between 15 and 23 kcal/mol. The one-bond coupling constant 1J(F-Li) may increase or decrease upon complexation, but 1J(H-Li) and 1J(C-Li) decrease significantly. These coupling constants have their smallest values in complexes with nonlinear X-Li⋯N bonds. No correlations appear to exist between 1J(X-Li) and the X-Li distance and 1liJ(Li-N) and the Li-N distance. Values of the two-bond coupling constants 2li(X-N) are extremely small. Comparisons of 2liJ(F-N) with 2hJ(F-N) for coupling across a hydrogen bond and 2liJ(F-N) for coupling across a halogen bond suggest that the extremely small values of 2liJ(X-N) are not due to long X-N distances but to the low valence electron density on Li in lithium-bonded complexes. © 2009 American Chemical Society. | Versión del editor: | http://dx.doi.org/10.1021/jp9035919 | URI: | http://hdl.handle.net/10261/65607 | DOI: | 10.1021/jp9035919 | Identificadores: | doi: 10.1021/jp9035919 issn: 1089-5639 |
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