A quantum chemical study of the quintuple bond between two chromium centers in [PhCrCrPh]: trans-Bent versus linear geometry

Marcin Brynda, Laura Gagliardi, Per Olof Widmark, Philip P. Power, Björn O. Roos

Research output: Contribution to journalArticlepeer-review

276 Scopus citations

Abstract

(Figure Presented) High five: Multiconfigurational quantum chemical methods show that a quintuple bond is present between the two CrI units in the model complex [PhCrCrPh]. The Cr-Cr (1.75 Å) and Cr-Ph (2.02 Å) bonds are shorter than those in the recently reported compound [Ar′CrCrAr′] (Ar′ = 2,6-(2,6-iPr2C 6H3)2C6H3; 1.83 and 2.15 Å, respectively). This difference is attributed to the additional Cr-Ar′ interactions.

Original languageEnglish (US)
Pages (from-to)3804-3807
Number of pages4
JournalAngewandte Chemie - International Edition
Volume45
Issue number23
DOIs
StatePublished - Jun 2 2006

Keywords

  • Ab initio calculations
  • Chromium
  • Density functional calculations
  • Metal-metal interactions
  • Multiple bonds

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