Computational investigation of Au·H hydrogen bonds involving neutral AuI N-heterocyclic carbene complexes and amphiprotic binary hydrides

In this computational study, we investigate the ability of various neutral R-AuI-NHC (NHC = N-heterocyclic carbene) complexes [R = H, CH3, Cl, OH] to form hydrogen bonds with the amphiprotic binary hydrides NH3, H2O and HF. Optimized geometries of the adducts calculated at various levels of theory a...

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Veröffentlicht in:	Journal of molecular modeling 2019-05, Vol.25 (5), p.1-16, Article 135
Hauptverfasser:	Groenewald, Ferdinand, Raubenheimer, Helgard G., Dillen, Jan, Esterhuysen, Catharine
Format:	Artikel
Sprache:	eng
Schlagworte:	Adducts Ammonia Basicity Bonding strength Chelates Chemical bonds Computation Coordination compounds Hydrides Hydrogen bonding Hydrogen bonds Hydrogen storage Ligands Tetragonal zirconia polycrystals
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