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Title
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Anion···Anion [AuI4]−···[AuI2]− Complex Trapped in the Solid State by Tetramethylammonium Cations
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Type
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JournalPaper
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Keywords
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A discrete π-hole···σ-hole anion−anion dimer is synthesized and X-ray characterized. It presents a perfect thumbtack geometry where the σ-hole of the linear [AuI2]− anion points to the π-hole located above the central Au-atom of the [AuI4]− anion. Density functional theory calculations shed light into the nature of the interaction.
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Abstract
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A discrete π-hole···σ-hole dimer is synthesized and X-ray characterized. It presents a perfect thumbtack geometry where the σ-hole of the linear [AuI2]− anion points to the π-hole located above the central Au-atom of the [AuI4]− anion. Such discrete π-hole···σ-hole dimers are unprecedented in literature, since all mixed-valence gold(I/III) iodide compounds reported to date form infinite ···([AuI4]−···[AuI2]−)n·· chains in the solid state. If an excess of iodine is used for the synthesis, triiodide [I3]− ions are partially incorporated into the [AuI2]− sites, forming infinite chains. The nature of the anion···anion interaction has been studied considering two possibilities: (i) a π-hole coinage bond or (ii) σ-hole halogen bond using high-level density functional theory calculations, the quantum theory of atoms in molecules, and the noncovalent interaction plot index.
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Researchers
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Antonio Frontera (Not In First Six Researchers), Ghodrat Mahmoudi (Not In First Six Researchers), Eliano Diana (Not In First Six Researchers), Stefano Pantaleone (Fifth Researcher), Alessia Giordana (Fourth Researcher), Emanuele Priola (Third Researcher), Rosa M. Gomila (Second Researcher), Luca Andreo (First Researcher)
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