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A Density Functional Study of the Dimerization of Phosphaalkynes in the Presence of Transition Metal Fragments
Author(s) -
Creve Steven,
Nguyen Minh Tho,
Vanquickenborne Luc G.
Publication year - 1999
Publication title -
european journal of inorganic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.667
H-Index - 136
eISSN - 1099-0682
pISSN - 1434-1948
DOI - 10.1002/(sici)1099-0682(199908)1999:8<1281::aid-ejic1281>3.0.co;2-n
Subject(s) - chemistry , cyclooctatetraene , dimer , cyclopentadienyl complex , transition metal , density functional theory , computational chemistry , metal , molecule , organic chemistry , catalysis
The dimerization of phosphaalkynes (R–C≡P, R = H, Me, t Bu) 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 [H 2 C 2 P 2 ] 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.