In this manuscript we report the synthesis and X-ray characterization of two cyanidoaurate telluronium salts, namely (3-fluorophenyl)(methyl)(phenyl)telluronium dicyanidoaurate [(3-F-Ph)(Me)(Ph)Te][Au(CN)2] (1) and methyldiphenyltelluronium dicyanidoaurate [(Me)(Ph)2Te][Au(CN)2] (2). In the solid state, the tellurium atom establishes three concurrent and directional chalcogen bonds (ChBs) with the adjacent anions, in both compounds. These charge-assisted ChBs (CAChBs) have been analyzed using DFT calculations and several computational tools. The MEP surface analysis discloses the existence of three sigma-holes at the Te-atoms capable of establishing strong CAChBs with the counter-ions. In addition, significant charge transfer from the lone pair orbital at the N-atom of the anion to the antibonding sigma*(Te-C) orbital of the cation is observed in some cases.This manuscript reports the X-ray characterization of two cyanidoaurate telluronium salts, exhibiting three directional and structure-guiding charge assisted chalcogen bonds (CAChBs). These have been studied using DFT calculations.

Synthesis, X-ray characterization and DFT analysis of dicyanidoaurate telluronium salts: on the importance of charge assisted chalcogen bonds

Ghinato, Simone
First
;
Giordana, Alessia
;
Diana, Eliano;Priola, Emanuele
;
2023-01-01

Abstract

In this manuscript we report the synthesis and X-ray characterization of two cyanidoaurate telluronium salts, namely (3-fluorophenyl)(methyl)(phenyl)telluronium dicyanidoaurate [(3-F-Ph)(Me)(Ph)Te][Au(CN)2] (1) and methyldiphenyltelluronium dicyanidoaurate [(Me)(Ph)2Te][Au(CN)2] (2). In the solid state, the tellurium atom establishes three concurrent and directional chalcogen bonds (ChBs) with the adjacent anions, in both compounds. These charge-assisted ChBs (CAChBs) have been analyzed using DFT calculations and several computational tools. The MEP surface analysis discloses the existence of three sigma-holes at the Te-atoms capable of establishing strong CAChBs with the counter-ions. In addition, significant charge transfer from the lone pair orbital at the N-atom of the anion to the antibonding sigma*(Te-C) orbital of the cation is observed in some cases.This manuscript reports the X-ray characterization of two cyanidoaurate telluronium salts, exhibiting three directional and structure-guiding charge assisted chalcogen bonds (CAChBs). These have been studied using DFT calculations.
2023
52
43
15688
15696
Ghinato, Simone; Giordana, Alessia; Diana, Eliano; Gomila, Rosa M; Priola, Emanuele; Frontera, Antonio
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/2318/1945320
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