S. Creve et al., A density functional study of the dimerization of phosphaalkynes in the presence of transition metal fragments, EUR J INORG, (8), 1999, pp. 1281-1289
The dimerization of phosphaalkynes (R-C=P, R = H, Me, tBu) without and with
the presence of transition metal fragments, including CpCo (Cp = cyclopent
adienyl) and COT-Ti (COT = cyclooctatetraene), has been probed using densit
y functional theory calculations (B3LYP with different basis sets). MP2 and
CCSD(T) calculations were also performed for the [H2C2P2] systems. In an a
ttempt to address the exciting controversy and uncertainty about phosphaalk
yne dimerization, a number of dimer formation mechanisms proposed in the li
terature have been examined. Some new and plausible intermediates have also
been identified.