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We computationally investigated the structure and bonding situation of bis-gold chloride complexes, (AuCl) 2 , containing N-heterocyclic carbenes and analogues, called tetrylenes [(AuCl) 2 -NHE Me ] (Au2-NHE) with E=C to Pb, using density functional theory (DFT) at the BP86 level with the basis sets def2-SVP, def2-TZVPP, and TZ2P+. The nature of the (AuCl) 2 -NHE Me  bond in the Au2-NHE complexes was analyzed using charge and energy decomposition methods. The calculated equilibrium structures of the Au2-NHE complexes showed that the tetrylene ligands, NHE Me  (E=C to Ge), are bonded in a head-on fashion to the bis-gold chloride fragment, (AuCl) 2 , and that the structure of Au2-NHSn contains a distorted head-on NHSn ligand, and the NHPb ligand is bonded in a side-on mode to the bis-gold chloride fragment, (AuCl) 2 . The theoretical calculation of bond dissociation energy (BDE) suggests that the bis-gold chloride-NHE Me  bond strength increases from Au2-NHC to Au2-NHSi and then significantly decreases from Au2-NHSi to Au2-NHSn, and the strongest bond is exhibited for Au2-NHPb. The EDA-NOCV results and NOCV pairs indicate that the NHE Me  ligand in the Au2-NHE complexes is a strong σ-donor and a weak π-acceptor, as well as a very weak π-donor (AuCl) 2 ←{NHE Me }. The trend in the Au-E bond strength resulted from the increase in (AuCl) 2 ←NHE Me  donation. The results of this study may establish an interesting class of compounds worthy of further study.

Bonding Situation of Bis-gold Chloride Complexes with N-heterocyclic Carbene-Analogues [(AuCl) 2 -NHE Me ] (E=C – Pb) based on DFT Calculations