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Publication details

Document type
Journal articles

Document subtype
Full paper

Title
Do pi-pi Stacking Interactions Really Play a Role in the Magnetic Coupling Mechanisms of [Cu2(?2-CH3COO)2L2(H2O)2]n+ (L = heterocyclic base, n = 0, 2) Complexes? An ab initio Inspection

Participants in the publication
Nuno A. G. Bandeira (Author)
Daniel Maynau (Author)
Vincent Robert (Author)
Boris Le Guennic (Author)

Summary
The magnetic properties of two bis-acetate binuclear copper(II) complexes, namely [Cu2(?2-CH3COO)2(bpydiol-H)2(H2O)2] (bpydiol-H = mono deprotonated 2,2?-bipyridine-3,3?-diol) and [Cu2(?2-CH3COO)2(phen)2(H2O)2]2+ (phen = 1,10-phenantroline), is revisited using ab initio wave function-based calculations (CASSCF, DDCI). Thanks to an analysis of the magnetic exchange coupling based on localized orbitals, it is shown that, unlike stated in the original work [C. Hou et al. Dalton Trans.2008, 5970], π-π interactions do not contribute to the overall antiferromagnetism character of these complexes.

Date of Publication
2013-06-28

Where published
Inorganic Chemistry

Publication Identifiers
ISSN - 0020-1669

Publisher
American Chemical Society (ACS)

Volume
52
Number
14

Number of pages
6
Starting page
7980
Last page
7986

Document Identifiers
DOI - https://doi.org/10.1021/ic400517z
URL - http://dx.doi.org/10.1021/ic400517z

Rankings
Web Of Science Q1 (2020) - 5.165 - CHEMISTRY, INORGANIC & NUCLEAR - SCIE
SCIMAGO Q1 (2020) - 1.348 - Inorganic Chemistry


Export

APA
Nuno A. G. Bandeira, Daniel Maynau, Vincent Robert, Boris Le Guennic, (2013). Do pi-pi Stacking Interactions Really Play a Role in the Magnetic Coupling Mechanisms of [Cu2(?2-CH3COO)2L2(H2O)2]n+ (L = heterocyclic base, n = 0, 2) Complexes? An ab initio Inspection. Inorganic Chemistry, 52, 7980-7986. ISSN 0020-1669. eISSN . http://dx.doi.org/10.1021/ic400517z

IEEE
Nuno A. G. Bandeira, Daniel Maynau, Vincent Robert, Boris Le Guennic, "Do pi-pi Stacking Interactions Really Play a Role in the Magnetic Coupling Mechanisms of [Cu2(?2-CH3COO)2L2(H2O)2]n+ (L = heterocyclic base, n = 0, 2) Complexes? An ab initio Inspection" in Inorganic Chemistry, vol. 52, pp. 7980-7986, 2013. 10.1021/ic400517z

BIBTEX
@article{48891, author = {Nuno A. G. Bandeira and Daniel Maynau and Vincent Robert and Boris Le Guennic}, title = {Do pi-pi Stacking Interactions Really Play a Role in the Magnetic Coupling Mechanisms of [Cu2(?2-CH3COO)2L2(H2O)2]n+ (L = heterocyclic base, n = 0, 2) Complexes? An ab initio Inspection}, journal = {Inorganic Chemistry}, year = 2013, pages = {7980-7986}, volume = 52 }