Insights into metal-ligand and metal-metal interaction in coinage metal triangles. Insights of d10-d10, d10-d8 and d8-d8 contacts from [Au3In(CH3N=COCH3)3] (n = 2, 4, 6) via relativistic DFT calculations

R. Guajardo Maturana, A. Muñoz-Castro

Resultado de la investigación: Article

4 Citas (Scopus)

Resumen

The successive addition of one, two and three equivalents of iodide to [Au3(CH3N=COCH3)3], gives rise to the [Au3In(CH3N=COCH3)3] (n = 2, 4, 6) oxidized systems. Such structures have been studied by using scalar relativistic DFT calculations and TD-DFT. Our results demonstrate a stronger ligand-to-metal charge donation, which increases in covalency. The long metal-metal contacts observed through the series result from the similarly population of bonding, non-bonding and slightly anti-bonding combinations of the 6s-Au atomic shells in the [Au3]n+ core, leading to distances in the range of the sum of their van der Waals radii for all the systems.

Idioma originalEnglish
Páginas (desde-hasta)34-38
Número de páginas5
PublicaciónChemical Physics Letters
Volumen651
DOI
EstadoPublished - 1 may 2016
Publicado de forma externa

Huella dactilar

Coinage
Discrete Fourier transforms
triangles
Metals
Ligands
ligands
metals
interactions
Iodides
iodides
electric contacts
scalars
radii

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Citar esto

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abstract = "The successive addition of one, two and three equivalents of iodide to [Au3(CH3N=COCH3)3], gives rise to the [Au3In(CH3N=COCH3)3] (n = 2, 4, 6) oxidized systems. Such structures have been studied by using scalar relativistic DFT calculations and TD-DFT. Our results demonstrate a stronger ligand-to-metal charge donation, which increases in covalency. The long metal-metal contacts observed through the series result from the similarly population of bonding, non-bonding and slightly anti-bonding combinations of the 6s-Au atomic shells in the [Au3]n+ core, leading to distances in the range of the sum of their van der Waals radii for all the systems.",
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AU - Guajardo Maturana, R.

AU - Muñoz-Castro, A.

PY - 2016/5/1

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N2 - The successive addition of one, two and three equivalents of iodide to [Au3(CH3N=COCH3)3], gives rise to the [Au3In(CH3N=COCH3)3] (n = 2, 4, 6) oxidized systems. Such structures have been studied by using scalar relativistic DFT calculations and TD-DFT. Our results demonstrate a stronger ligand-to-metal charge donation, which increases in covalency. The long metal-metal contacts observed through the series result from the similarly population of bonding, non-bonding and slightly anti-bonding combinations of the 6s-Au atomic shells in the [Au3]n+ core, leading to distances in the range of the sum of their van der Waals radii for all the systems.

AB - The successive addition of one, two and three equivalents of iodide to [Au3(CH3N=COCH3)3], gives rise to the [Au3In(CH3N=COCH3)3] (n = 2, 4, 6) oxidized systems. Such structures have been studied by using scalar relativistic DFT calculations and TD-DFT. Our results demonstrate a stronger ligand-to-metal charge donation, which increases in covalency. The long metal-metal contacts observed through the series result from the similarly population of bonding, non-bonding and slightly anti-bonding combinations of the 6s-Au atomic shells in the [Au3]n+ core, leading to distances in the range of the sum of their van der Waals radii for all the systems.

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