Electronic structure, molecular properties and electronic currents of the luminescent [Au3(CH3N{double bond, long}COCH3)3] cluster

A. Muñoz-Castro, D. Mac-Leod Carey, R. Arratia-Pérez

Resultado de la investigación: Article

21 Citas (Scopus)

Resumen

All-electron scalar and spin-orbit relativistic DFT calculations were carried out for the luminescent aurophilic triangulo-core [Au3(CH3N{double bond, long}COCH3)3] cluster. Here we report the electronic structure, the calculated absorption and vibrational spectra, and we also estimated the electronic current inside and outside of the triangulo-core using the NICS index to explore the electronic delocalization of the 5d10 and 6s0 valence shell of the gold(I) atoms. The [Au(I)]3 core depicts the existence of an aurophilic Au(I)-Au(I) bond, that allow only σ type interactions. Thus, the calculated paratropic currents both inside and outside of the triangular core arise mainly due to the lack of secondary interactions (π and δ) between the Gold atoms. Hence, the [Au3(CH3N{double bond, long}COCH3)3] cluster exhibit antiaromatic character.

Idioma originalEnglish
Páginas (desde-hasta)290-293
Número de páginas4
PublicaciónChemical Physics Letters
Volumen474
N.º4-6
DOI
EstadoPublished - 4 jun 2009

Huella dactilar

molecular electronics
molecular properties
Gold
Electronic structure
electronic structure
Atoms
Vibrational spectra
Discrete Fourier transforms
Absorption spectra
Orbits
gold
Electrons
electronics
vibrational spectra
atoms
interactions
scalars
valence
orbits
absorption spectra

ASJC Scopus subject areas

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

Citar esto

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abstract = "All-electron scalar and spin-orbit relativistic DFT calculations were carried out for the luminescent aurophilic triangulo-core [Au3(CH3N{double bond, long}COCH3)3] cluster. Here we report the electronic structure, the calculated absorption and vibrational spectra, and we also estimated the electronic current inside and outside of the triangulo-core using the NICS index to explore the electronic delocalization of the 5d10 and 6s0 valence shell of the gold(I) atoms. The [Au(I)]3 core depicts the existence of an aurophilic Au(I)-Au(I) bond, that allow only σ type interactions. Thus, the calculated paratropic currents both inside and outside of the triangular core arise mainly due to the lack of secondary interactions (π and δ) between the Gold atoms. Hence, the [Au3(CH3N{double bond, long}COCH3)3] cluster exhibit antiaromatic character.",
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Electronic structure, molecular properties and electronic currents of the luminescent [Au3(CH3N{double bond, long}COCH3)3] cluster. / Muñoz-Castro, A.; Mac-Leod Carey, D.; Arratia-Pérez, R.

En: Chemical Physics Letters, Vol. 474, N.º 4-6, 04.06.2009, p. 290-293.

Resultado de la investigación: Article

TY - JOUR

T1 - Electronic structure, molecular properties and electronic currents of the luminescent [Au3(CH3N{double bond, long}COCH3)3] cluster

AU - Muñoz-Castro, A.

AU - Mac-Leod Carey, D.

AU - Arratia-Pérez, R.

PY - 2009/6/4

Y1 - 2009/6/4

N2 - All-electron scalar and spin-orbit relativistic DFT calculations were carried out for the luminescent aurophilic triangulo-core [Au3(CH3N{double bond, long}COCH3)3] cluster. Here we report the electronic structure, the calculated absorption and vibrational spectra, and we also estimated the electronic current inside and outside of the triangulo-core using the NICS index to explore the electronic delocalization of the 5d10 and 6s0 valence shell of the gold(I) atoms. The [Au(I)]3 core depicts the existence of an aurophilic Au(I)-Au(I) bond, that allow only σ type interactions. Thus, the calculated paratropic currents both inside and outside of the triangular core arise mainly due to the lack of secondary interactions (π and δ) between the Gold atoms. Hence, the [Au3(CH3N{double bond, long}COCH3)3] cluster exhibit antiaromatic character.

AB - All-electron scalar and spin-orbit relativistic DFT calculations were carried out for the luminescent aurophilic triangulo-core [Au3(CH3N{double bond, long}COCH3)3] cluster. Here we report the electronic structure, the calculated absorption and vibrational spectra, and we also estimated the electronic current inside and outside of the triangulo-core using the NICS index to explore the electronic delocalization of the 5d10 and 6s0 valence shell of the gold(I) atoms. The [Au(I)]3 core depicts the existence of an aurophilic Au(I)-Au(I) bond, that allow only σ type interactions. Thus, the calculated paratropic currents both inside and outside of the triangular core arise mainly due to the lack of secondary interactions (π and δ) between the Gold atoms. Hence, the [Au3(CH3N{double bond, long}COCH3)3] cluster exhibit antiaromatic character.

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