Theoretical study of the interaction d10-d8 between Pt(0) and M(I) on the [Pt(PH3)3-MPH3] + complexes (M = Cu, Ag, Au)

Fernando Mendizábal, Claudio Olea-Azar, Sebastian Miranda

Resultado de la investigación: Article

2 Citas (Scopus)

Resumen

Ab initio calculations suggest that a series of complexes of type [Pt(PH3)3-MPH3]+ (M = Au, Ag, Cu) are stable. We found that changes around the equilibrium distance Pt-M and in the interaction energies are sensitive to the electron correlation potential. This effect was evaluated using several levels of theory, including HP, MP2, and B3LYP. Both the magnitude of the interaction energies and distances Pt-M indicate a formal chemical bond, the latter being ratified by orbital diagram.

Idioma originalEnglish
Páginas (desde-hasta)1454-1458
Número de páginas5
PublicaciónInternational Journal of Quantum Chemistry
Volumen107
N.º6
DOI
EstadoPublished - may 2007

Huella dactilar

Electron correlations
Chemical bonds
chemical bonds
diagrams
interactions
orbitals
energy
electrons

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

Citar esto

Mendizábal, Fernando ; Olea-Azar, Claudio ; Miranda, Sebastian. / Theoretical study of the interaction d10-d8 between Pt(0) and M(I) on the [Pt(PH3)3-MPH3] + complexes (M = Cu, Ag, Au). En: International Journal of Quantum Chemistry. 2007 ; Vol. 107, N.º 6. pp. 1454-1458.
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abstract = "Ab initio calculations suggest that a series of complexes of type [Pt(PH3)3-MPH3]+ (M = Au, Ag, Cu) are stable. We found that changes around the equilibrium distance Pt-M and in the interaction energies are sensitive to the electron correlation potential. This effect was evaluated using several levels of theory, including HP, MP2, and B3LYP. Both the magnitude of the interaction energies and distances Pt-M indicate a formal chemical bond, the latter being ratified by orbital diagram.",
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Mendizábal, F, Olea-Azar, C & Miranda, S 2007, 'Theoretical study of the interaction d10-d8 between Pt(0) and M(I) on the [Pt(PH3)3-MPH3] + complexes (M = Cu, Ag, Au)', International Journal of Quantum Chemistry, vol. 107, n.º 6, pp. 1454-1458. https://doi.org/10.1002/qua.21294

Theoretical study of the interaction d10-d8 between Pt(0) and M(I) on the [Pt(PH3)3-MPH3] + complexes (M = Cu, Ag, Au). / Mendizábal, Fernando; Olea-Azar, Claudio; Miranda, Sebastian.

En: International Journal of Quantum Chemistry, Vol. 107, N.º 6, 05.2007, p. 1454-1458.

Resultado de la investigación: Article

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T1 - Theoretical study of the interaction d10-d8 between Pt(0) and M(I) on the [Pt(PH3)3-MPH3] + complexes (M = Cu, Ag, Au)

AU - Mendizábal, Fernando

AU - Olea-Azar, Claudio

AU - Miranda, Sebastian

PY - 2007/5

Y1 - 2007/5

N2 - Ab initio calculations suggest that a series of complexes of type [Pt(PH3)3-MPH3]+ (M = Au, Ag, Cu) are stable. We found that changes around the equilibrium distance Pt-M and in the interaction energies are sensitive to the electron correlation potential. This effect was evaluated using several levels of theory, including HP, MP2, and B3LYP. Both the magnitude of the interaction energies and distances Pt-M indicate a formal chemical bond, the latter being ratified by orbital diagram.

AB - Ab initio calculations suggest that a series of complexes of type [Pt(PH3)3-MPH3]+ (M = Au, Ag, Cu) are stable. We found that changes around the equilibrium distance Pt-M and in the interaction energies are sensitive to the electron correlation potential. This effect was evaluated using several levels of theory, including HP, MP2, and B3LYP. Both the magnitude of the interaction energies and distances Pt-M indicate a formal chemical bond, the latter being ratified by orbital diagram.

KW - Coinage metal

KW - Metal interaction

KW - Platinum bond

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DO - 10.1002/qua.21294

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Mendizábal F, Olea-Azar C, Miranda S. Theoretical study of the interaction d10-d8 between Pt(0) and M(I) on the [Pt(PH3)3-MPH3] + complexes (M = Cu, Ag, Au). International Journal of Quantum Chemistry. 2007 may;107(6):1454-1458. https://doi.org/10.1002/qua.21294

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