QUANTUM CHEMICAL MODELLING OF SYN-ANTI ISOMERIZATION IN SUBSTITUTED ALLYL-NICKEL COMPLEXES

QUANTUM CHEMICAL MODELLING OF SYN-ANTI ISOMERIZATION IN SUBSTITUTED ALLYL-NICKEL COMPLEXES

The syn-anti isomerization of bis-(η3 -allyl)nickel complexes (allyl – C3H5, 2-CH3C3H4, 1-CH3C3H4) has been studied using the density functional theory (DFT-PBE). Calculations indicated that in all cases isomerization goes through 3 steps according to η3 -η1 -η3 -mechanism. The rate-limiting step of...

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Veröffentlicht in:Tonkie himičeskie tehnologii (Online) 2013-10, Vol.8 (5), p.44-48
Hauptverfasser: F. O. Danilov, R. S. Shamsiev
Format: Artikel
Sprache:rus
Schlagworte:
syn-anti isomerization, allylnickel complexes, density functional theory, dft-pbe
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Zusammenfassung:The syn-anti isomerization of bis-(η3 -allyl)nickel complexes (allyl – C3H5, 2-CH3C3H4, 1-CH3C3H4) has been studied using the density functional theory (DFT-PBE). Calculations indicated that in all cases isomerization goes through 3 steps according to η3 -η1 -η3 -mechanism. The rate-limiting step of that is vinyl fragment rotation in η1 -allyl ligand.
ISSN:2410-6593
2686-7575