title: Structural Features of [(CpPPh2AuCl)2ZrCl2]: exploring the limits of aurophilic interactions.
abstract: The reaction of [(CpPPh(2))(2)ZrCl(2)] (1 a) with two molar equivalents of (Me(2)S)AuCl gave the trimetallic complex [(CpPPh(2)AuCl)(2)ZrCl(2)] (6). Crystalline complex 6 shows a conformational structure that features both P--Au--Cl vectors oriented toward the open front side of the bent metallocene wedge. Quantum-chemical calculations rationalized the absence of an aurophilic AuAu interaction in 6 by showing that a combination of noncovalent forces overcompensates any possible attractive AuAu interaction.
authors.affiliation: Organisch-Chemisches Institut, Universität Münster, Corrensstrasse 40, 48149 Münster, Germany.
authors.forename: Makoto
authors.initials: M
authors.lastname: Moriya
authors.forename: Roland
authors.initials: R
authors.lastname: Fröhlich
authors.forename: Gerald
authors.initials: G
authors.lastname: Kehr
authors.forename: Gerhard
authors.initials: G
authors.lastname: Erker
authors.forename: Stefan
authors.initials: S
authors.lastname: Grimme
mesh_terms: D003198:Computer Simulation; D008958:Models, Molecular; D015394:Molecular Structure; D050607:Organogold Compounds / Q000737:chemistry*
chemical_list: D050607:Organogold Compounds