Probing the aromaticity of the (HtAc)3( 2-H)6, (HtTh)3(2-H) 6 and (HtPa)3(2-H)6 clusters

Rodrigo Ramrez-Tagle, Leonor Alvarado-Soto, Ramiro Arratia-Perez, Radovan Bast, Luis Alvarez-Thon

Resultado de la investigación: Contribución a una revistaArtículorevisión exhaustiva

15 Citas (Scopus)

Resumen

In this study we report about the aromaticity of the prototypical (H tAc)3(2-H)6, (HtTh) 3(2-H)6, and (HtPa) 3(2-H)6 clusters via two magnetic criteria: nucleus-independent chemical shifts (NICS) and the magnetically induced current density. All-electron density functional theory calculations were carried out using the two-component zeroth-order regular approach and the four-component Dirac-Coulomb Hamiltonian, including scalar and spin-orbit relativistic effects. Four-component current density maps and the integration of induced ring-current susceptibilities clearly show that the clusters (HtAc) 3(2-H)6 and (HtTh)3( 2-H)6 are non-aromatic whereas (HtPa) 3(2-H)6 is anti-aromatic. However, for the thorium cluster we find a discrepancy between the current density plots and the classification through the NICS index. Our results also demonstrate the increasing influence of f orbitals, on bonding and magnetic properties, with increasing atomic number in these clusters. We think that the enhanced electron mobility in (HtPa)3(2-H)6 is due the significant 5f character of its valence shell. Also the participation of f orbitals in bonding is the reason why the protactinium cluster has the shortest bond lengths of the three clusters. This study provides another example showing that the magnetically induced current density approach can give more reliable results than the NICS index.

Idioma originalInglés
Número de artículo104506
PublicaciónJournal of Chemical Physics
Volumen135
N.º10
DOI
EstadoPublicada - 14 sep 2011

Áreas temáticas de ASJC Scopus

  • Física y astronomía (todo)
  • Química física y teórica

Huella

Profundice en los temas de investigación de 'Probing the aromaticity of the (H<sub>t</sub>Ac)<sub>3</sub>( <sub>2</sub>-H)<sub>6</sub>, (H<sub>t</sub>Th)<sub>3</sub>(<sub>2</sub>-H) <sub>6</sub> and (H<sub>t</sub>Pa)<sub>3</sub>(<sub>2</sub>-H)<sub>6</sub> clusters'. En conjunto forman una huella única.

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