Optical and magnetic properties of the complex bis(dicyclooctatetraenyl) diuranium. A theoretical view

Dayán Páez-Hernández, Juliana Andrea Murillo-López, Ramiro Arratia-Pérez

Resultado de la investigación: Review article

11 Citas (Scopus)

Resumen

A systematic study on bis(dicyclooctatetraenyl)diuranium (U 2COT 4) has been performed using relativistic density functional theory. The molecule was calculated in four different electronic configurations and the two symmetries C 2 and D 2h. First we considered the high-spin quintuplet ( 5A) state, and from this state we built the broken-symmetry configuration following Noodleman's approach. Also, the triplet state was considered as a formal interaction of both uranocene fragments in triplet and singlet states simultaneously, and finally the low-spin singlet configuration was calculated. For both symmetries the ground state of the complex was the quintuplet, and on the basis of the broken-symmetry approach a significant ferromagnetic coupling between both metals was found. Time-dependent density functional theory (TDDFT) was used to calculate the excitation energies with the GGA SAOP functional. The obtained electronic transitions are in good correlation with reported experimental values, which are found between 600 and 720 nm: 633, 658, 664, 673, 685, and 717 nm.

Idioma originalEnglish
Páginas (desde-hasta)6297-6304
Número de páginas8
PublicaciónOrganometallics
Volumen31
N.º17
DOI
EstadoPublished - 10 sep 2012

Huella dactilar

Density functional theory
Magnetic properties
Optical properties
magnetic properties
optical properties
atomic energy levels
Excitation energy
broken symmetry
Crystal symmetry
configurations
Ground state
density functional theory
Metals
symmetry
electronics
Molecules
fragments
ground state
metals
excitation

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Organic Chemistry
  • Inorganic Chemistry

Citar esto

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abstract = "A systematic study on bis(dicyclooctatetraenyl)diuranium (U 2COT 4) has been performed using relativistic density functional theory. The molecule was calculated in four different electronic configurations and the two symmetries C 2 and D 2h. First we considered the high-spin quintuplet ( 5A) state, and from this state we built the broken-symmetry configuration following Noodleman's approach. Also, the triplet state was considered as a formal interaction of both uranocene fragments in triplet and singlet states simultaneously, and finally the low-spin singlet configuration was calculated. For both symmetries the ground state of the complex was the quintuplet, and on the basis of the broken-symmetry approach a significant ferromagnetic coupling between both metals was found. Time-dependent density functional theory (TDDFT) was used to calculate the excitation energies with the GGA SAOP functional. The obtained electronic transitions are in good correlation with reported experimental values, which are found between 600 and 720 nm: 633, 658, 664, 673, 685, and 717 nm.",
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Optical and magnetic properties of the complex bis(dicyclooctatetraenyl) diuranium. A theoretical view. / Páez-Hernández, Dayán; Murillo-López, Juliana Andrea; Arratia-Pérez, Ramiro.

En: Organometallics, Vol. 31, N.º 17, 10.09.2012, p. 6297-6304.

Resultado de la investigación: Review article

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AU - Arratia-Pérez, Ramiro

PY - 2012/9/10

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