Electronic structure and molecular properties of paramagnetic hexanuclear Tantalum [Ta 6X 12Y 6] 3- (X and y = F, Cl, Br, I) cluster compounds

Eduardo Schott, Ximena Zarate, Ramiro Arratia-Pérez

Resultado de la investigación: Article

Resumen

Relativistic density functional calculations were carried out on several Tantalum cluster of the general formula [Ta 6X 12Y 6] 3-, with the aim to characterize and analyze their molecular structure and electronic properties, in order to gain more insights into their stability and reactivity. Herein are reported the geometrical parameters, electronic structures, excitation energies and magnetic properties, of a series of clusters that have been and have not been yet synthesized. The calculated Δg tensor shows that as the halide capping ligand become heavier the Δg tensor values increases due to spin-orbit effects. Through the use of the reactivity indexes it is shown that when the axial ligand is iodine it becomes the most reactive and labile ligand. The TD-DFT calculations on the complete [Ta 6X 12Y 6] 3- cluster family show good agreement with the available experimental data.

Idioma originalEnglish
Páginas (desde-hasta)127-132
Número de páginas6
PublicaciónPolyhedron
Volumen36
N.º1
DOI
EstadoPublished - 1 abr 2012

Huella dactilar

Tantalum
molecular properties
tantalum
Electronic structure
Ligands
electronic structure
ligands
Tensors
reactivity
tensors
Molecular electronics
Excitation energy
molecular electronics
Iodine
Discrete Fourier transforms
Electronic properties
Molecular structure
iodine
halides
Density functional theory

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Inorganic Chemistry
  • Materials Chemistry

Citar esto

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abstract = "Relativistic density functional calculations were carried out on several Tantalum cluster of the general formula [Ta 6X 12Y 6] 3-, with the aim to characterize and analyze their molecular structure and electronic properties, in order to gain more insights into their stability and reactivity. Herein are reported the geometrical parameters, electronic structures, excitation energies and magnetic properties, of a series of clusters that have been and have not been yet synthesized. The calculated Δg tensor shows that as the halide capping ligand become heavier the Δg tensor values increases due to spin-orbit effects. Through the use of the reactivity indexes it is shown that when the axial ligand is iodine it becomes the most reactive and labile ligand. The TD-DFT calculations on the complete [Ta 6X 12Y 6] 3- cluster family show good agreement with the available experimental data.",
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author = "Eduardo Schott and Ximena Zarate and Ramiro Arratia-P{\'e}rez",
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Electronic structure and molecular properties of paramagnetic hexanuclear Tantalum [Ta 6X 12Y 6] 3- (X and y = F, Cl, Br, I) cluster compounds. / Schott, Eduardo; Zarate, Ximena; Arratia-Pérez, Ramiro.

En: Polyhedron, Vol. 36, N.º 1, 01.04.2012, p. 127-132.

Resultado de la investigación: Article

TY - JOUR

T1 - Electronic structure and molecular properties of paramagnetic hexanuclear Tantalum [Ta 6X 12Y 6] 3- (X and y = F, Cl, Br, I) cluster compounds

AU - Schott, Eduardo

AU - Zarate, Ximena

AU - Arratia-Pérez, Ramiro

PY - 2012/4/1

Y1 - 2012/4/1

N2 - Relativistic density functional calculations were carried out on several Tantalum cluster of the general formula [Ta 6X 12Y 6] 3-, with the aim to characterize and analyze their molecular structure and electronic properties, in order to gain more insights into their stability and reactivity. Herein are reported the geometrical parameters, electronic structures, excitation energies and magnetic properties, of a series of clusters that have been and have not been yet synthesized. The calculated Δg tensor shows that as the halide capping ligand become heavier the Δg tensor values increases due to spin-orbit effects. Through the use of the reactivity indexes it is shown that when the axial ligand is iodine it becomes the most reactive and labile ligand. The TD-DFT calculations on the complete [Ta 6X 12Y 6] 3- cluster family show good agreement with the available experimental data.

AB - Relativistic density functional calculations were carried out on several Tantalum cluster of the general formula [Ta 6X 12Y 6] 3-, with the aim to characterize and analyze their molecular structure and electronic properties, in order to gain more insights into their stability and reactivity. Herein are reported the geometrical parameters, electronic structures, excitation energies and magnetic properties, of a series of clusters that have been and have not been yet synthesized. The calculated Δg tensor shows that as the halide capping ligand become heavier the Δg tensor values increases due to spin-orbit effects. Through the use of the reactivity indexes it is shown that when the axial ligand is iodine it becomes the most reactive and labile ligand. The TD-DFT calculations on the complete [Ta 6X 12Y 6] 3- cluster family show good agreement with the available experimental data.

KW - DFT

KW - Metallic cluster

KW - Tantalum

KW - TD-DFT

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U2 - 10.1016/j.poly.2012.02.011

DO - 10.1016/j.poly.2012.02.011

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JO - Polyhedron

JF - Polyhedron

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