Issue 13, 2004
From the journal:

Chemical Communications

Density functional calculations of a tetradecametallic iron(iii) cluster with a very large spin ground state.

Gopalan Rajaraman,a   Joan Cano,b   Euan K. Brechin*a  and  Eric J. L. McInnes*a  

* Corresponding authors

a Department of Chemistry, The University of Manchester, Manchester, UK
E-mail: euan.brechin@man.ac.uk, eric.mcinnes@man.ac.uk
Fax: +44-(0)161-275-4598
Tel: +44-(0)161-275-4469

b Laboratorie de Chimie Inorganique, UMR CNRS 8613, Université Paris Sud, 91405 Orsay, France

Abstract

Density functional theory (DFT) calculations and Monte Carlo (MC) simulations are used to calculate the exchange interactions in the Fe(III) cluster [Fe14(bta)6O6(OMe)18Cl6], impossible to determine by conventional methods – the results support a huge ground state spin arising from competing antiferromagnetic interactions.

Graphical abstract: Density functional calculations of a tetradecametallic iron(iii) cluster with a very large spin ground state.

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Article information

DOI
https://doi.org/10.1039/B403496A
Article type
Communication
Submitted
10 Mar 2004
Accepted
19 Apr 2004
First published
21 May 2004

Chem. Commun., 2004, 1476-1477

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Density functional calculations of a tetradecametallic iron(III) cluster with a very large spin ground state.

G. Rajaraman, J. Cano, E. K. Brechin and E. J. L. McInnes, Chem. Commun., 2004, 1476 DOI: 10.1039/B403496A

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