A Dichromium(II) BiS(eta(8)-pentalene) double-sandwich complex with a spin equilibrium: Synthetic, structural, magnetic, and theoretical studies

Balazs, Gabor, Cloke, F Geoffrey N, Gagliardi, Laura, Green, Jennifer C, Harrison, Andrew, Hitchcock, Peter B, Shahi, Abdul Rehaman Moughal and Summerscales, Owen T (2008) A Dichromium(II) BiS(eta(8)-pentalene) double-sandwich complex with a spin equilibrium: Synthetic, structural, magnetic, and theoretical studies. Organometallics, 27 (9). pp. 2013-2020. ISSN 0276-7333

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Abstract

The new bis(pentalene) complex Cr-2(eta(5):eta(5)-C8H4 (1,4-Si1Pr3))(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 = 1/2 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) angstrom, 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.

Item Type: Article
Schools and Departments: School of Life Sciences > Chemistry
Depositing User: Geoff Cloke
Date Deposited: 06 Feb 2012 19:19
Last Modified: 30 Nov 2012 17:02
URI: http://sro.sussex.ac.uk/id/eprint/20071
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