Oligemirazation of the PH3CuC=CCuPH3 acetylide toward the formation of (PH3CuC)n (n = 4,6,8) metal carbides: a theoretical study based on density functional theory

The oligomerization of PH3CUC=CCuPH3 copper acetylide was analyzed via density functional calculations on a series of Cu(PH3)-substituted cyclopolyenes to characterize the formation of (PH3CuC)n metal carbides. The series of Cu(PH3)-substituted cyclopolyenes exhibited predicted chemical structures that were similar to organic cyclopolyenes. Furthermore, the metal-substituted cyclopolyenes exhibited reduced thermodynamic stability during the metal substitution of the organic moieties.