[(Cp*RuCl)2(μ-Cl)2]: Bond-Stretch or Spin-State Isomerism?

Broken-symmetry density functional theory shows that there is no intrinsic link between the change in structure and the change in spin state shown by [(Cp*RuCl)2(μ-Cl)2]. The bistability observed in this complex should therefore be regarded as an example of bond-stretch isomerism, rather than spin-state isomerism [Eq. (1)]. Cp*=C5Me5.