Advanced

Analysing the chromium-chromium multiple bonds using multiconfigurational quantum chemistry

Brynda, Marcin; Gagliardi, Laura and Roos, Björn LU (2009) In Chemical Physics Letters 471(1-3). p.1-10
Abstract
This Letter discusses the nature of the chemical bond between two chromium atoms in different di-chromium complexes with the metal atoms in different oxidation states. Starting with the Cr diatom, with its formally sextuple bond and oxidation number zero, we proceed to analyse the bonding in some Cr(I)-Cr(I) XCrCrX complexes with X varying from F, to Phenyl, and Aryl. The bond distance in these complexes varies over a large range: 1.65-1.83 angstrom and we suggest explanations for these variations. A number of di-chromium complexes with bond distances around or shorter than 1.80 angstrom have recently been synthesized and we study one of these complexes, Cr-2(diazadiene)(2) and show how the Cr-Cr bond order is related to the oxidation... (More)
This Letter discusses the nature of the chemical bond between two chromium atoms in different di-chromium complexes with the metal atoms in different oxidation states. Starting with the Cr diatom, with its formally sextuple bond and oxidation number zero, we proceed to analyse the bonding in some Cr(I)-Cr(I) XCrCrX complexes with X varying from F, to Phenyl, and Aryl. The bond distance in these complexes varies over a large range: 1.65-1.83 angstrom and we suggest explanations for these variations. A number of di-chromium complexes with bond distances around or shorter than 1.80 angstrom have recently been synthesized and we study one of these complexes, Cr-2(diazadiene)(2) and show how the Cr-Cr bond order is related to the oxidation number and the ligand bonding, factors that are all involved in the determination of the short Cr-Cr bond length: 1.80 angstrom. The discussion is based on the use of multiconfigurational wave functions, which give a qualitatively correct description of the electronic structure in these multiply bonded systems. (C) 2009 Elsevier B.V. All rights reserved. (Less)
Please use this url to cite or link to this publication:
author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Chemical Physics Letters
volume
471
issue
1-3
pages
1 - 10
publisher
Elsevier
external identifiers
  • wos:000264068200001
  • scopus:61649127597
ISSN
0009-2614
DOI
10.1016/j.cplett.2009.02.006
language
English
LU publication?
yes
id
62a6c21f-9a9b-4401-9864-0fc67abf2eb7 (old id 1404969)
date added to LUP
2009-06-10 15:31:14
date last changed
2017-12-10 04:06:10
@article{62a6c21f-9a9b-4401-9864-0fc67abf2eb7,
  abstract     = {This Letter discusses the nature of the chemical bond between two chromium atoms in different di-chromium complexes with the metal atoms in different oxidation states. Starting with the Cr diatom, with its formally sextuple bond and oxidation number zero, we proceed to analyse the bonding in some Cr(I)-Cr(I) XCrCrX complexes with X varying from F, to Phenyl, and Aryl. The bond distance in these complexes varies over a large range: 1.65-1.83 angstrom and we suggest explanations for these variations. A number of di-chromium complexes with bond distances around or shorter than 1.80 angstrom have recently been synthesized and we study one of these complexes, Cr-2(diazadiene)(2) and show how the Cr-Cr bond order is related to the oxidation number and the ligand bonding, factors that are all involved in the determination of the short Cr-Cr bond length: 1.80 angstrom. The discussion is based on the use of multiconfigurational wave functions, which give a qualitatively correct description of the electronic structure in these multiply bonded systems. (C) 2009 Elsevier B.V. All rights reserved.},
  author       = {Brynda, Marcin and Gagliardi, Laura and Roos, Björn},
  issn         = {0009-2614},
  language     = {eng},
  number       = {1-3},
  pages        = {1--10},
  publisher    = {Elsevier},
  series       = {Chemical Physics Letters},
  title        = {Analysing the chromium-chromium multiple bonds using multiconfigurational quantum chemistry},
  url          = {http://dx.doi.org/10.1016/j.cplett.2009.02.006},
  volume       = {471},
  year         = {2009},
}