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

Romanova, J, Miteva, T, Ivanova, A, Tadjer, A and Baumgarten, M (2009) An in-depth theoretical approach to the design of Cu(II) hybrid-spin magnets. Phys Chem Chem Phys, 11 (41). pp. 9545-9555.

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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.

Item Type: Article
Authors :
NameEmailORCID
Romanova, Jj.romanova@surrey.ac.ukUNSPECIFIED
Miteva, TUNSPECIFIEDUNSPECIFIED
Ivanova, AUNSPECIFIEDUNSPECIFIED
Tadjer, AUNSPECIFIEDUNSPECIFIED
Baumgarten, MUNSPECIFIEDUNSPECIFIED
Date : 7 November 2009
Identification Number : 10.1039/b908858j
Related URLs :
Depositing User : Symplectic Elements
Date Deposited : 17 May 2017 13:23
Last Modified : 17 May 2017 13:23
URI: http://epubs.surrey.ac.uk/id/eprint/839024

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