Spin-orbit effects on electronic delocalization. Aromaticity in a discrete square tetrapalladium sandwich complex

A. Muoz-Castro, D. Mac-Leod Carey, R. Arratia-Ṕrez

Resultado de la investigación: Contribución a una revistaArtículorevisión exhaustiva

29 Citas (Scopus)

Resumen

In this article, we report the relativistic electronic structure, including spin-orbit interaction, employing all-electron density functional theory calculations on the multimetallic sandwich compound [(CNT) Pd4 (COT)] 1+ (1), which can be considered as a [Pd4] 2+ fragment flanked by two ring-ligands, namely, cyclononatetraenyl (CNT 1-) and cyclooctatetraene (COT), as well as the dimer of 1, hereafter 2. The calculations suggest that the Pd4 -ligand interaction is mainly electrostatic, being the main responsible term for the stabilization of the almost fully occupied 4d shell [Pd4]2+ fragment. The ring currents and electronic delocalization estimated via the nuclear independent chemical shifts indices and electron localization function, allow us to describe a significant σ -aromaticity at the center of the Pd 4 square in 1, which in conjunction with the aromaticity arising from the ligands induce considerable aromatic character inside of the multimetallic metallocene.

Idioma originalInglés
Número de artículo164308
PublicaciónJournal of Chemical Physics
Volumen132
N.º16
DOI
EstadoPublicada - 28 abr 2010

Áreas temáticas de ASJC Scopus

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

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