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Title: A density functional study of the dimerization of phosphaalkynes in the presence of transition metal fragments
Authors: Creve, S ×
Nguyen, Minh Tho
Vanquickenborne, LG #
Issue Date: 1999
Series Title: European journal of inorganic chemistry issue:8 pages:1281-1289
Conference: date:Katholieke Univ Leuven, Dept Chem, B-3001 Louvain, Belgium
Abstract: The dimerization of phosphaalkynes (R-C=P, R = H, Me, tBu) without and with the presence of transition metal fragments, including CpCo (Cp = cyclopentadienyl) and COT-Ti (COT = cyclooctatetraene), has been probed using density functional theory calculations (B3LYP with different basis sets). MP2 and CCSD(T) calculations were also performed for the [H2C2P2] systems. In an attempt to address the exciting controversy and uncertainty about phosphaalkyne dimerization, a number of dimer formation mechanisms proposed in the literature have been examined. Some new and plausible intermediates have also been identified.
ISSN: 1434-1948
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Quantum Chemistry and Physical Chemistry Section
× corresponding author
# (joint) last author

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