Bond length and bond order in one of the shortest Cr-Cr bonds

Giovanni La Macchia; Francesco Aquilante; Valera Veryazov; Björn O. Roos; Laura Gagliardi

doi:10.1021/ic801537w

Bond length and bond order in one of the shortest Cr-Cr bonds

Giovanni La Macchia, Francesco Aquilante, Valera Veryazov, Björn O. Roos, Laura Gagliardi

Chemistry (Twin Cities)

Research output: Contribution to journal › Article › peer-review

56 Scopus citations

Abstract

Multiconfigurational quantum chemical calculations on the R-diimines dichromium compound confirm that the Cr-Cr bond, 1.80 Å, is among the shortest Cr^I-Cr^I bonds. However, the bond between the two Cr atoms is only a quadruple bond rather than a quintuple bond. The reason why the bond is so short has to be attributed to the strain in the NCCN ligand moieties.

Original language	English (US)
Pages (from-to)	11455-11457
Number of pages	3
Journal	Inorganic chemistry
Volume	47
Issue number	24
DOIs	https://doi.org/10.1021/ic801537w
State	Published - 2008

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title = "Bond length and bond order in one of the shortest Cr-Cr bonds",

abstract = "Multiconfigurational quantum chemical calculations on the R-diimines dichromium compound confirm that the Cr-Cr bond, 1.80 {\AA}, is among the shortest CrI-CrI bonds. However, the bond between the two Cr atoms is only a quadruple bond rather than a quintuple bond. The reason why the bond is so short has to be attributed to the strain in the NCCN ligand moieties.",

author = "{La Macchia}, Giovanni and Francesco Aquilante and Valera Veryazov and Roos, {Bj{\"o}rn O.} and Laura Gagliardi",

year = "2008",

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T1 - Bond length and bond order in one of the shortest Cr-Cr bonds

AU - La Macchia, Giovanni

AU - Aquilante, Francesco

AU - Veryazov, Valera

AU - Roos, Björn O.

AU - Gagliardi, Laura

PY - 2008

Y1 - 2008

N2 - Multiconfigurational quantum chemical calculations on the R-diimines dichromium compound confirm that the Cr-Cr bond, 1.80 Å, is among the shortest CrI-CrI bonds. However, the bond between the two Cr atoms is only a quadruple bond rather than a quintuple bond. The reason why the bond is so short has to be attributed to the strain in the NCCN ligand moieties.

AB - Multiconfigurational quantum chemical calculations on the R-diimines dichromium compound confirm that the Cr-Cr bond, 1.80 Å, is among the shortest CrI-CrI bonds. However, the bond between the two Cr atoms is only a quadruple bond rather than a quintuple bond. The reason why the bond is so short has to be attributed to the strain in the NCCN ligand moieties.

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JO - Inorganic chemistry

JF - Inorganic chemistry

IS - 24

ER -

Bond length and bond order in one of the shortest Cr-Cr bonds

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