title: Oligomerization of the PH(3)CuC&tbd1;CCuPH(3) Acetylide toward the Formation of (PH(3)CuC)(n)() (n = 4, 6, 8) Metal Carbides: A Theoretical Study Based on Density Functional Theory.
abstract: Density functional calculations were performed on a series of Cu(PH(3))-substituted cyclopolyenes as simple models of molecular metal carbides. We studied the oligomerization of the copper acetylide PH(3)CuC&tbd1;CCuPH(3) as a possible precursor of these (PH(3)CuC)(n)() (n = 4, 6, 8) hypothetical species. Special emphasis was placed on the comparison of the main properties of these metal-substituted cyclopolyenes with those of the corresponding cyclopolyenes in an attempt to study the effects of metal substituents on the organic C(4), C(6), and C(8) cyclic moieties. We found comparable geometries of the C(n)() units and, for n = 3, a thermodynamically stable species with respect to dissociation toward dinuclear copper acetylides.
authors.affiliation: Institut de Chimie Minérale et Analitique, BCH, Université de Lausanne, CH-1015 Lausanne, Switzerland.
authors.forename: Paola
authors.initials: P
authors.lastname: Belanzoni
authors.forename: Simona
authors.initials: S
authors.lastname: Fantacci
authors.forename: Nazzareno
authors.initials: N
authors.lastname: Re
authors.forename: Marzio
authors.initials: M
authors.lastname: Rosi
authors.forename: Antonio
authors.initials: A
authors.lastname: Sgamellotti
authors.forename: Carlo
authors.initials: C
authors.lastname: Floriani