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• W2076282688 endingPage "2022" @default.
• W2076282688 startingPage "2018" @default.
• W2076282688 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." @default.
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• W2076282688 date "1997-05-01" @default.
• W2076282688 modified "2023-09-26" @default.
• W2076282688 title "Oligomerization of the PH₃CuC⋮CCuPH₃ Acetylide toward the Formation of (PH₃CuC)<i>_n</i> (<i>n</i> = 4, 6, 8) Metal Carbides: A Theoretical Study Based on Density Functional Theory" @default.
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• W2076282688 doi "https://doi.org/10.1021/ic960813h" @default.
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