An in-depth theoretical approach to the design of Cu(II) hybrid-spin magnets

Julia Romanova; Tsveta Miteva; Anela Ivanova; Alia Tadjer; Martin Baumgarten

doi:10.1039/B908858J

You do not have JavaScript enabled. Please enable JavaScript to access the full features of the site or access our non-JavaScript page.

An in-depth theoretical approach to the design of Cu(ii) hybrid-spin magnets†

Julia Romanova,^a Tsveta Miteva,^a Anela Ivanova,^a Alia Tadjer*^a and Martin Baumgarten^b

Author affiliations

* Corresponding authors

^a University of Sofia, Faculty of Chemistry, 1 James Bourchier Ave., 1164 Sofia, Bulgaria
E-mail: tadjer@chem.uni-sofia.bg

^b Max Planck Institute for Polymer Research, 10 Ackermannweg, POB 3148, D-55021 Mainz, Germany

Abstract

The importance of strict adherence to proper symmetry and careful examination of various Jahn–Teller isomers was demonstrated on geometrically optimized models of Cu(acac)₂(3NOPy)₂ and Cu(acac)₂(4NOPy)₂ complexes. It was shown that qualitatively the results are basis-set-independent. Spin density distribution and natural orbital analysis allowed rationalization of the stable spin states of the complexes. Based on comparison between the characteristics of the free radical-ligand and the complex with Cu(acac)₂, a protocol for molecular design of Cu(II) spin-hybrid systems with desired magnetic properties is suggested.

Download options Please wait...

Supplementary files

Doublet-quartet splitting and spin density distribution ofthe X-ray structure of the original F-containing complexes and theH-replaced analogues (Table S1a); optimized geometry, spin densityand SOMOs of the equatorial portion of the complexes—Cu(hfac)₂ and Cu(acac)₂ (Table S1b, Fig. S1 and S2); Cartesian coordinates ofall optimized structures (Table S2); spin densities and structuralparameters of Rh-Para obtained with B3LYP/DK (Table S3) PDF (635K)

Article information

DOI: https://doi.org/10.1039/B908858J
Article type: Paper
Submitted: 06 May 2009
Accepted: 29 Jul 2009
First published: 21 Aug 2009

Download Citation

Phys. Chem. Chem. Phys., 2009,11, 9545-9555

Permissions

Request permissions

An in-depth theoretical approach to the design of Cu(II) hybrid-spin magnets

J. Romanova, T. Miteva, A. Ivanova, A. Tadjer and M. Baumgarten, Phys. Chem. Chem. Phys., 2009, 11, 9545 DOI: 10.1039/B908858J

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Social activity

Fetching data from CrossRef.
This may take some time to load.

Physical Chemistry Chemical Physics

An in-depth theoretical approach to the design of Cu(ii) hybrid-spin magnets†

Abstract

Supplementary files

Article information

Download Citation

Permissions

An in-depth theoretical approach to the design of Cu(II) hybrid-spin magnets

Social activity

Search articles by author

Spotlight

Advertisements