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

doi:10.1002/anie.200600110

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

Chemistry (Twin Cities)

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291 Scopus citations

Abstract

(Figure Presented) High five: Multiconfigurational quantum chemical methods show that a quintuple bond is present between the two Cr^I 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 language	English (US)
Pages (from-to)	3804-3807
Number of pages	4
Journal	Angewandte Chemie - International Edition
Volume	45
Issue number	23
DOIs	https://doi.org/10.1002/anie.200600110
State	Published - Jun 2 2006

Keywords

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

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

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 {\AA}) and Cr-Ph (2.02 {\AA}) 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 {\AA}, respectively). This difference is attributed to the additional Cr-Ar′ interactions.",

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author = "Marcin Brynda and Laura Gagliardi and Widmark, {Per Olof} and Power, {Philip P.} and Roos, {Bj{\"o}rn O.}",

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AU - Brynda, Marcin

AU - Gagliardi, Laura

AU - Widmark, Per Olof

AU - Power, Philip P.

AU - Roos, Björn O.

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N2 - (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.

AB - (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.

KW - Ab initio calculations

KW - Chromium

KW - Density functional calculations

KW - Metal-metal interactions

KW - Multiple bonds

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

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