The nature of the AuI ... AuI Interactions between Cationic [AuL2]+ Complexes in the Solid State |
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| Authors: | M. A. Carvajal J. J. Novoa S. Alvarez |
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| Affiliation: | (1) Dept. Química Física, Facultat de Química, Univ. Barcelona, Av. Diagonal 647, 08028 Barcelona, Spain;(2) CERQT, Parc Científic, Univ. Barcelona, C. Baldiri i Reixac, 08028 Barcelona, Spain;(3) Dept. Química Inorgànica, Facultat de Química, Univ. Barcelona, Av. Diagonal 647, 08028 Barcelona, Spain |
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| Abstract: | The interaction energy of a [Au{C(NHMe)2}2]+ ... [Au{C(NHMe)2}2]+ dimer is investigated using the MP2 method and the LANL2DZ basis set when isolated or embedded in ionic an [Au{C(NHMe)2}2]2anion2 aggregate, a good model for the environment that these dimers feel in ionic crystals. A repulsive interaction energy is obtained when the dimer is isolated. However, it is possible to find short AuI ... AuI separations in [Au{C(NHMe)2}2]2anion2 aggregates, because in these aggregates the sum of the cation ... anion interactions overweight the sum of the cation ... cation plus anion...anion interactions. This explains why short AuI ... AuI separations are found in ionic crystals. The AuI ... AuI interaction found in [Au{C(NHMe)2}2]2 anion2 aggregates shows the same features observed in energetically stable dimers presenting AuI... AuI bonds. This makes appropriate to use the name counterion-mediated bonds for the AuI... AuI interactions found in [Au{C(NHMe)2}2]2 anion2 aggregates and ionic crystals. |
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| Keywords: | Ion...Ion interactions AuI ... AuI interactions Density functional calculations Counterion-mediated bonds Supramolecular bonds |
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