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Bond-bending isomerism and metallophilicity in metal–halogen anions (Cu,Ag,Au)2X3−, X = F, Cl, Br, I, At†
Jean Aupiais
RSC Advances Pub Date : 03/02/2023 00:00:00 , DOI:10.1039/D2RA07457E
Abstract

In the framework of DFT (ABINIT package), we have performed atomic relaxations on the (Cu,Ag,Au)2X3, X = F, Cl, Br, I, At anion series. Opposite to linear (MX2) anions, all (M2X3) systems are triangular (C2v symmetry). According to the system, we classified these anions in three categories according to the relative strength of electronegativity, chemical hardness, metallophilicity and van der Waals interaction. We found two bond-bending isomers: (Au2I3) and (Au2At3).

Graphical abstract: Bond-bending isomerism and metallophilicity in metal–halogen anions (Cu,Ag,Au)2X3−, X = F, Cl, Br, I, At
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