Ab initio study of transition metal complexes with cyclotriphosphorus (Η3-Ρ3) and tetrahedro-tetraphosphorus (Η1-Ρ4) ligands
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OGURTSOV, Ivan, BALAN, Iolanta. Ab initio study of transition metal complexes with cyclotriphosphorus (Η3-Ρ3) and tetrahedro-tetraphosphorus (Η1-Ρ4) ligands. In: Чугаевская конференция по координационной химии, 20-24 iunie 2005, Chişinău. Chișinău, Republica Moldova: Tipografia Academiei de Ştiinţe a Moldovei, 2005, pp. 247-249.
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Чугаевская конференция по координационной химии 2005
Conferința "Чугаевская конференция по координационной химии"
Chişinău, Moldova, 20-24 iunie 2005

Ab initio study of transition metal complexes with cyclotriphosphorus (Η33) and tetrahedro-tetraphosphorus (Η14) ligands


Pag. 247-249

Ogurtsov Ivan, Balan Iolanta
 
Institute of Chemistry of the Academy of Sciences of Moldova
 
Proiecte:
 
Disponibil în IBN: 28 mai 2020



Teza

Reaction of the complexes [(np)3M] (M = Ni, Pd, Co) with white P4 leads
to the formation of the diamagnetic compounds [(ηρ3)Μ(η1-Ρ4)](np3= tris(2-dip
henylphosphinoethyl)amine), in which the metal atom is bonded to the three
phosphorus atoms of the np3-ligand and in addition to one Ρ atom of the intact
P4 molecule, which behaves as a monohapto-ligand (Fig.1).

In this work the linkage process of white phosphorus to [(np3)M] was studied
by ab initio calculations with Hartree-Fock-Roothaan SCF method in restricted
and unrestricted HF approximations, using the MINI base for metal atomic
orbitals (AO) and STO-6G base for other (AO). It was supposed that all systems
[(np3) M] have the C3v symmetry.

As a result of the geometry optimization and electronic structure calculation
it was established (Tabl.1) that linkage of the P4 molecule is energetically advantageous only in the case of Ni and Pd compounds. Addition of the P4
molecule in these two cases is accompanied by the weak negative charge
transfer from [(np3) M] to the P4 molecule.
This work was supported by the grant INTAS - 00 - 0018.