2024 : 11 : 13
Ghodrat Mahmoudi

Ghodrat Mahmoudi

Academic rank: Associate Professor
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Education: PhD.
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Faculty: 1
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Research

Title
Anion···Anion [AuI4]−···[AuI2]− Complex Trapped in the Solid State by Tetramethylammonium Cations
Type
JournalPaper
Keywords
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.
Year
2022
Journal CRYSTAL GROWTH & DESIGN
DOI
Researchers Luca Andreo ، Rosa M. Gomila ، Emanuele Priola ، Alessia Giordana ، Stefano Pantaleone ، Eliano Diana ، Ghodrat Mahmoudi ، Antonio Frontera

Abstract

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.