Antenna effect by organometallic chromophores in bimetallic d-f complexes

Franklin Ferraro, Dayan Páez-Hernández, Juliana A. Murillo-López, Alvaro Muñoz-Castro, Ramiro Arratia-Pérez

Resultado de la investigación: Article

9 Citas (Scopus)

Resumen

The nature of the intermetallic bond in a series of complexes of the type [Cp2-TM-M-Cp2] (where TM = Re and M = Y, La, Lu, Yb, Ac; also TM = Os and M = Th; Cp = cyclopentadienyl ligand) have been studied by relativistic two-component density functional theory (DFT) calculations. The results obtained in this work show that the interaction between the transition metal and lanthanide atoms is mainly ionic in all cases, while for the case of actinide atoms this interaction becomes significantly more covalent. The effective direction of the electron transfer between the Re→Ac or Os→Th centers allows us to propose that the [Cp2ReAcCp 2] and [Cp2OsThCp2] complexes are ideal candidates for near-infrared (NIR) technologies since their absorption spectra show some transitions over 600 nm. We also observed a shifting of the absorption spectrum of around 100 nm of the [Cp2Re] fragment when is compared against the absorption spectrum of the entire complex. This behavior allows us to argue that the [Cp2Re] fragment is a good antenna chromophore due to the possibility of charge transfer transitions from this fragment to the f shell in lanthanide or actinide elements studied here.

Idioma originalEnglish
Páginas (desde-hasta)7847-7854
Número de páginas8
PublicaciónJournal of Physical Chemistry A
Volumen117
N.º33
DOI
EstadoPublished - 22 ago 2013

Huella dactilar

Organometallics
Chromophores
Actinoid Series Elements
chromophores
Absorption spectra
Lanthanoid Series Elements
antennas
fragments
Antennas
absorption spectra
Atoms
Electron transitions
Intermetallics
Transition metals
Density functional theory
intermetallics
atoms
Charge transfer
electron transfer
transition metals

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Citar esto

Ferraro, Franklin ; Páez-Hernández, Dayan ; Murillo-López, Juliana A. ; Muñoz-Castro, Alvaro ; Arratia-Pérez, Ramiro. / Antenna effect by organometallic chromophores in bimetallic d-f complexes. En: Journal of Physical Chemistry A. 2013 ; Vol. 117, N.º 33. pp. 7847-7854.
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Antenna effect by organometallic chromophores in bimetallic d-f complexes. / Ferraro, Franklin; Páez-Hernández, Dayan; Murillo-López, Juliana A.; Muñoz-Castro, Alvaro; Arratia-Pérez, Ramiro.

En: Journal of Physical Chemistry A, Vol. 117, N.º 33, 22.08.2013, p. 7847-7854.

Resultado de la investigación: Article

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AU - Ferraro, Franklin

AU - Páez-Hernández, Dayan

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AU - Muñoz-Castro, Alvaro

AU - Arratia-Pérez, Ramiro

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N2 - The nature of the intermetallic bond in a series of complexes of the type [Cp2-TM-M-Cp2] (where TM = Re and M = Y, La, Lu, Yb, Ac; also TM = Os and M = Th; Cp = cyclopentadienyl ligand) have been studied by relativistic two-component density functional theory (DFT) calculations. The results obtained in this work show that the interaction between the transition metal and lanthanide atoms is mainly ionic in all cases, while for the case of actinide atoms this interaction becomes significantly more covalent. The effective direction of the electron transfer between the Re→Ac or Os→Th centers allows us to propose that the [Cp2ReAcCp 2] and [Cp2OsThCp2] complexes are ideal candidates for near-infrared (NIR) technologies since their absorption spectra show some transitions over 600 nm. We also observed a shifting of the absorption spectrum of around 100 nm of the [Cp2Re] fragment when is compared against the absorption spectrum of the entire complex. This behavior allows us to argue that the [Cp2Re] fragment is a good antenna chromophore due to the possibility of charge transfer transitions from this fragment to the f shell in lanthanide or actinide elements studied here.

AB - The nature of the intermetallic bond in a series of complexes of the type [Cp2-TM-M-Cp2] (where TM = Re and M = Y, La, Lu, Yb, Ac; also TM = Os and M = Th; Cp = cyclopentadienyl ligand) have been studied by relativistic two-component density functional theory (DFT) calculations. The results obtained in this work show that the interaction between the transition metal and lanthanide atoms is mainly ionic in all cases, while for the case of actinide atoms this interaction becomes significantly more covalent. The effective direction of the electron transfer between the Re→Ac or Os→Th centers allows us to propose that the [Cp2ReAcCp 2] and [Cp2OsThCp2] complexes are ideal candidates for near-infrared (NIR) technologies since their absorption spectra show some transitions over 600 nm. We also observed a shifting of the absorption spectrum of around 100 nm of the [Cp2Re] fragment when is compared against the absorption spectrum of the entire complex. This behavior allows us to argue that the [Cp2Re] fragment is a good antenna chromophore due to the possibility of charge transfer transitions from this fragment to the f shell in lanthanide or actinide elements studied here.

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