ISSN:
1434-1948
Keywords:
Phosphaalkynes
;
Dimerization mechanism
;
Diphosphacyclobutenes
;
Density functional theory
;
Ab initio calculations
;
Chemistry
;
General Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
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.
Additional Material:
4 Ill.
Type of Medium:
Electronic Resource
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