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DFT calculations at BP86/6-311G*(d,p) level of theory were performed RP(Cl)=C-P(=E)MeCl (R=H, Me or Ph and E=O, S) units, in order to realized a energetic and geometric analysis. The coordination modes of diphosphapropenic systems to transition metals were also investigated in the case of W(CO)₅, PtCOCl₂ and PdCOCl₂ organometallic fragment.

Keywords: DFT calculations, diphosphapropene, coordination models