Unexpected reactivity of “GaI” towards N,N′-diaryl-β-diketiminate tin(II) chloride: Synthesis, X-ray diffraction analysis and DFT studies

Ibarra Rodríguez, Marisol y Jiménez Pérez, Víctor M. y Muñoz Flores, Blanca M. y Waksman Minsky, Noemí Herminia y Ramírez, Rosalba y Sánchez, Mario y Hernández Ahuactzi, Iran F. (2015) Unexpected reactivity of “GaI” towards N,N′-diaryl-β-diketiminate tin(II) chloride: Synthesis, X-ray diffraction analysis and DFT studies. Arabian Journal of Chemistry. ISSN 18785352

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Resumen

Reaction of the [HC(CMeNAr)2]SnCl (Ar = 2,4,6-Me3C6H2) with ‘‘GaI” in THF provided an unexpected transhalogenation reaction product [HC(CMeNAr)2]SnI. The crystal structure shows a tin(II) ion with a distorted tetrahedral pyramidal geometry. Theoretical calculations, using density functional theory (B3LYP), suggest the probable reaction mechanism for transhalogenation. The activation energy for moving from reactant ([HC(CMeNAr)2]SnCl to product [HC (CMeNAr)2]SnI) is only 10.2 kcal/mol. The chloride ion is displaced by the iodine ion, probably by the help of the gallium atom when it is coordinated to the chlorine atom.

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