title: Role of Dispersion in Metallophilic Hg···M Interactions (M = Cu, Ag, Au) within Coinage Metal Complexes of Bis(6-diphenylphosphinoacenaphth-5-yl)mercury.
abstract: The previously reported bis(6-diphenylphosphinoacenaphth-5-yl)mercury (1) was used as ligand for the preparation of the copper(I) complexes, 1·CuCl and [1·Cu(NCMe)]BF4, which were characterized by multinuclear NMR spectroscopy and X-ray crystallography. DFT calculations employing topological analysis of the electron and electron pair densities within the AIM and ELI-D space-partitioning schemes revealed significant metallophilic Hg···Cu interactions. Evaluation of noncovalent bonding aspects according to the noncovalent interaction (NCI) index was applied not only for the Cu complexes 1·CuCl and [1·Cu(NCMe)]BF4but also for the previously reported Ag and Au complexes, namely, [1·MCl] (M = Ag, Au) and [1·M(NCMe)n]+(M = Ag, n = 2; M = Au, n = 0), and facilitated the assignment of attractive dispersive Hg···M interactions with the Hg···Cu contacts being comparable to the Hg···Ag but weaker than the Hg···Au interactions. The localization of the attractive noncovalent bonding regions increases in the order Cu < Ag < Au.
authors.affiliation: Institut für Anorganische Chemie und Kristallographie, Universität Bremen , Leobener Strasse, 28359 Bremen, Germany.
authors.forename: Emanuel
authors.initials: E
authors.lastname: Hupf
authors.affiliation: Institut für Anorganische Chemie und Kristallographie, Universität Bremen , Leobener Strasse, 28359 Bremen, Germany.
authors.forename: Ralf
authors.initials: R
authors.lastname: Kather
authors.affiliation: Institut für Anorganische Chemie und Kristallographie, Universität Bremen , Leobener Strasse, 28359 Bremen, Germany.
authors.forename: Matthias
authors.initials: M
authors.lastname: Vogt
authors.affiliation: Institut für Anorganische Chemie und Kristallographie, Universität Bremen , Leobener Strasse, 28359 Bremen, Germany.
authors.forename: Enno
authors.initials: E
authors.lastname: Lork
authors.affiliation: Institut für Experimentalphysik, Freie Universität Berlin , Arnimallee 14, 14195 Berlin, Germany.
authors.forename: Stefan
authors.initials: S
authors.lastname: Mebs
authors.affiliation: Institut für Anorganische Chemie und Kristallographie, Universität Bremen , Leobener Strasse, 28359 Bremen, Germany.
authors.forename: Jens
authors.initials: J
authors.lastname: Beckmann