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

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

Research output: Contribution to journalArticlepeer-review

31 Citations (Scopus)

Abstract

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.

Original languageEnglish
Article number164308
JournalJournal of Chemical Physics
Volume132
Issue number16
DOIs
Publication statusPublished - 28 Apr 2010

ASJC Scopus subject areas

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry

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