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.
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.
Belanzoni
Paola
P
Institut de Chimie Minérale et Analitique, BCH, Université de Lausanne, CH-1015 Lausanne, Switzerland.
Fantacci
Simona
S
Re
Nazzareno
N
Rosi
Marzio
M
Sgamellotti
Antonio
A
Floriani
Carlo
C