Quasi-relativistic density functional calculations have been used to look into the molecular and electronic properties of cis-[Pt(η3-C3H5){η1-C(PPh3)(CO)}2]BF4. Numerical experiments have been run for both isomers compatible with IR and NMR outcomes. Binding energies and computed CCO stretching frequencies are very similar for both species, thus indicating their possible coexistence in solution. The comparison with homogeneous theoretical data pertaining to cis/trans-[Pt(η3-C3H5)2] and trans-[PtCl2{η1-C(PPh3)(CO)}2] provides a rationale of the [Pt(η3-C3H5){η1-C(PPh3)(CO)}2]BF4 low stability.
A Quasi-Relativistic Density Functional Study of Structural and Electronic Properties of the Bis-Ketene Cis-[Pt{η3-C3H5}{η1-C(PPh3)CO}2]+
CASARIN, MAURIZIO;PANDOLFO, LUCIANO
2003
Abstract
Quasi-relativistic density functional calculations have been used to look into the molecular and electronic properties of cis-[Pt(η3-C3H5){η1-C(PPh3)(CO)}2]BF4. Numerical experiments have been run for both isomers compatible with IR and NMR outcomes. Binding energies and computed CCO stretching frequencies are very similar for both species, thus indicating their possible coexistence in solution. The comparison with homogeneous theoretical data pertaining to cis/trans-[Pt(η3-C3H5)2] and trans-[PtCl2{η1-C(PPh3)(CO)}2] provides a rationale of the [Pt(η3-C3H5){η1-C(PPh3)(CO)}2]BF4 low stability.
File in questo prodotto:
Non ci sono file associati a questo prodotto.
Pubblicazioni consigliate
I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
