Issue 39, 2011
From the journal:

Dalton Transactions

Unprecedented heptacopper(ii) cluster with body-centred anti-prismatic topology. Structure, magnetism and density functional study†

Himanshu Arora,a   Joan Cano,b   Francesc Lloretb  and  Rabindranath Mukherjee*a  

* Corresponding authors

a Department of Chemistry, Indian Institute of Technology Kanpur, Kanpur, India
E-mail: rnm@iitk.ac.in
Fax: + 91 512 259 7436
Tel: +91 512 259 7437

b Departament de Química Inorgànica/Fundació General de la Universitat de València (FGUV)/Instituto de Ciencia, Molecular (ICMOL), Universitat de València, Polígono de la Coma, s/n 46980-Paterna, València, Spain

Abstract

Using a (2-pyridyl)ethylamine-appended carboxylate ligand a new cluster [CuII7(L)4(μ3-OH)2(H2O)2(DMF)2][ClO4]4·4H2O (1) [L(2-): N-{CH2CH2(2-pyridyl)}(CH2CH2CO2)2] is synthesized, as a result of ‘coordination-driven self-assembly’. The structure of 1 is unique and consists of a centrosymmetric carboxylato- and hydroxo-bridged heptanuclear copper(II) cation, with body-centred anti-prismatic topology. The four crystallographically independent copper(II) centres differ markedly in their coordination geometry. In addition to establishing cluster authenticity, the structural analysis of 1 discloses two notable features. The existence of {CuII3(μ3-OH)}5+ core and H-bonded metal-coordinated carboxylate and water unit, with water acting as a proton donor. Both of these features have biological implications. Magnetic measurements reveal that in this unprecedented cluster the net magnetic-exchange is antiferromagnetic. The different types of magnetic-exchange coupling constants (J values) considered for magnetic data analysis appear to adopt a variety of values depending on the specific geometric parameters associated with two interacting copper(II) centres. Notably, for 1 a good agreement between the J values obtained from DFT calculations at the B3LYP level of theory and from the experimental data is achieved.

Graphical abstract: Unprecedented heptacopper(ii) cluster with body-centred anti-prismatic topology. Structure, magnetism and density functional study

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Article information

DOI
https://doi.org/10.1039/C1DT11119A
Article type
Paper
Submitted
14 Jun 2011
Accepted
27 Jul 2011
First published
06 Sep 2011

Dalton Trans., 2011,40, 10055-10062

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Unprecedented heptacopper(II) cluster with body-centred anti-prismatic topology. Structure, magnetism and density functional study

H. Arora, J. Cano, F. Lloret and R. Mukherjee, Dalton Trans., 2011, 40, 10055 DOI: 10.1039/C1DT11119A

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