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A Promising Method for Phosphinidene Generation: Complexes of Phosphinidenes with N‐Donor ligands
Author(s) -
Benkõ Zoltán,
Gudat Dietrich,
Nyulászi László
Publication year - 2008
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.200701077
Subject(s) - phosphinidene , substituent , dissociation (chemistry) , chemistry , gibbs free energy , density functional theory , computational chemistry , thermodynamics , stereochemistry , physics
1,3,2‐diazaphospholenes and related compounds can formally be regarded as complexes of phosphinidenes (RP) with 1,4‐diazabutadienes. The dissociation Gibbs free energies of these “complexes” were calculated by using density functional theory (B3LYP/3‐21G(*) and B3LYP/6‐311+G**). The dissociation Gibbs free energies show systematic dependence on the phosphorus substituent as well as on the stability of the N‐donor ligand formed as a byproduct. The thermodynamics and kinetics of the dissociations were thoroughly examined. The results allow us to conclude that novel routes of phosphinidene generation can be developed.