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

journal contribution
posted on 2023-06-07, 22:33 authored by Gabor Balazs, Geoff Cloke, Laura Gagliardi, Jennifer C Green, Andrew Harrison, Peter B Hitchcock, Abdul Rehaman Moughal Shahi, Owen T Summerscales
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.

History

Publication status

  • Published

Journal

Organometallics

ISSN

0276-7333

Publisher

American Chemical Society

Issue

9

Volume

27

Page range

2013-2020

Department affiliated with

  • Chemistry Publications

Full text available

  • No

Peer reviewed?

  • Yes

Legacy Posted Date

2012-02-06

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