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

Himanshu Arora, Joan Cano, Francesc Lloret, Rabindranath Mukherjee

Research output: Contribution to journalArticlepeer-review

22 Scopus citations

Abstract

Using a (2-pyridyl)ethylamine-appended carboxylate ligand a new cluster [CuII7(L)43-OH) 2(H2O)2(DMF)2][ClO4] 4·4H2O (1) [L(2-): N-{CH2CH 2(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 {CuII33-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.

Original languageEnglish
Pages (from-to)10055-10062
Number of pages8
JournalDalton Transactions
Volume40
Issue number39
DOIs
StatePublished - 21 Oct 2011
Externally publishedYes

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