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Title

A dichromium(II) bis([eta]⁸-pentalene) double-sandwich complex with a spin equilibrium : synthetic, structural, magnetic and theoretical studies

Authors
Balazs, Gabor
Cloke, F. Geoffrey N.
Green, Jennifer C.
Harrison, Andrew
Hitchcock, Peter B.
Summerscales, Owen T.
Published in Organometallics. 2008, vol. 27, no. 9, p. 2013-2020
Abstract The new bis(pentalene) complex Cr2(η5:η5-C8H41,4-SiiPr3)2 has been synthesized and characterized; it is found to exhibit paramagnetism at room temperature, and solid-state magnetic studies show that the dimer is best modeled as containing a pair of antiferromagnetically interacting S = ½ centers with the separation between the singlet ground state and triplet excited state being 2.23 kJ mol−1. Structural data show a Cr−Cr distance of 2.2514(15) Å, consistent with a strong metal−metal interaction. The bonding has been further investigated by density functional, hybrid, and CASPT2 methods. The metal−metal interaction is best described by a double bond with each metal having an 18-electron count. Theory predicts the singlet and triplet states to lie close in energy but puts the triplet state at a slightly lower energy than the singlet. The energy difference predicted by CASPT2 is closest to the experimental value.
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BALAZS, Gabor et al. A dichromium(II) bis([eta]⁸-pentalene) double-sandwich complex with a spin equilibrium : synthetic, structural, magnetic and theoretical studies. In: Organometallics, 2008, vol. 27, n° 9, p. 2013-2020. https://archive-ouverte.unige.ch/unige:65

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Deposited on : 2008-10-29

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