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The new bis(pentalene) complex Cr₂(Î·⁵:Î·⁵-C₈H₄^{1,4-Siⁱ^Pr₃})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 = Â½ centers with the separation between the singlet ground state and triplet excited state being 2.23 kJ mol^âˆ’1. Structural data show a Crâˆ’Cr distance of 2.2514(15) Ã…, consistent with a strong metalâˆ’metal interaction. The bonding has been further investigated by density functional, hybrid, and CASPT2 methods. The metalâˆ’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.

A Dichromium(II) Bis(η⁸-pentalene) Double-Sandwich Complex with a Spin Equilibrium: Synthetic, Structural, Magnetic and Theoretical Studies G. Balazs, F.G.N. Cloke, L. Gagliardi, J.C. Green, A. Harrison, P.B. Hitchcock, A. Rehaman Moughal Shahi and O.T. Summerscales Organometallics, 27 (9) (2008), p2013-2020 DOI:10.1021/om701153t \| unige:65 \| Abstract \| Article HTML \| Article PDF
The new bis(pentalene) complex Cr₂(Î·⁵:Î·⁵-C₈H₄^{1,4-Siⁱ^Pr₃})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 = Â½ centers with the separation between the singlet ground state and triplet excited state being 2.23 kJ mol^âˆ’1. Structural data show a Crâˆ’Cr distance of 2.2514(15) Ã…, consistent with a strong metalâˆ’metal interaction. The bonding has been further investigated by density functional, hybrid, and CASPT2 methods. The metalâˆ’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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