Molecular Structures of Monomerıc And Dımerıc Gold Trıchlorıde

Abstract

The molecular structures of gold trichloride (AuCl₃ and Au₂Cl₆) in monomeric and dimeric forms have been determined using quantum chemical calculations and electron-scattering experiments. The ground state structure of monomeric gold trichloride has been shown to have C_2v symmetry rather than a T-shaped structure with one short and two longer Au-Cl bonds, in accordance with the first rule of the Jahn-Teller effect. In this study, we calculated the equilibrium molecular structures of AuCl₃ and Au₂Cl₆ using the interionic force model. The results we obtained for bond lengths and bond angles in the equilibrium structure were compared with quantum chemical calculation results and values ​​measured in electron-scattering experiments. The results obtained can be considered appropriate. Interatomic pair interactions are defined by the parameters specified in the interionic force model we present. The molecular structure, bond length, and bond angle results we obtained using the Interionic Force Model parameters are in agreement with the theoretical MP2, B3LYP, QCISD, HF and experimental XR, ED electron-scattering results.

Keywords: Monomeric gold trichloride, dimeric gold trichloride, interionic force model, molecular structure.

DOI: 10.7176/JNSR/17-2-04

Publication date: July 28th 2025