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Jose, Reshma
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article
Oxidation state variation in bis-calix[4]arene supported decametallic Mn clusters
Abstract
<p>The reaction of MnCl<sub>2</sub>·4H<sub>2</sub>O, H<sub>8</sub>L (2,2'-bis-p-tBu-calix[4]arene) and NEt<sub>3</sub> in a dmf/MeOH solvent mixture results in the formation of a mixed valent decametallic cluster of formula [Mn<sup>II</sup><sub>6</sub>Mn<sup>III</sup><sub>4</sub>(L)<sub>2</sub>(μ<sub>3</sub>-OH)<sub>4</sub>(μ-OH)<sub>4</sub>(MeOH)<sub>4</sub>(dmf)<sub>4</sub>(MeCN)<sub>2</sub>]·MeCN (3). Complex 3 crystallises in the monoclinic space group P2<sub>1</sub>/n with the asymmetric unit comprising half of the compound. Structure solution reveals that the bis-calix[4]arene ligands are arranged such that one TBC[4] moiety in each has undergone inversion in order to accommodate a [Mn<sup>III</sup><sub>4</sub>Mn<sup>II</sup><sub>6</sub>] metallic skeleton that describes three vertex-sharing [Mn<sup>III</sup><sub>2</sub>Mn<sup>II</sup><sub>2</sub>] butterflies. The structure is closely related to the species [Mn<sup>III</sup><sub>6</sub>Mn<sup>II</sup><sub>4</sub>(L)<sub>2</sub>(μ<sub>3</sub>-O)<sub>2</sub>(μ<sub>3</sub>-OH)<sub>2</sub>(μ-OMe)<sub>4</sub>(H<sub>2</sub>O)<sub>4</sub>(dmf)<sub>8</sub>]·4dmf (4), the major difference being the oxidation level of the Mn ions in the core of the compound. DFT calculations on the full structures reveal that replacing the Mn<sup>III</sup> ions in 4 for Mn<sup>II</sup> ions in 3 results in a significant decrease in the magnitude of some antiferromagnetic exchange contributions, a switch from ferromagnetic to antiferromagnetic in others, and the loss of significant spin frustration.</p>