Fig. 7. (a) Helium-tagging IRPD spectrum of mass-selected ion [Ru2(CYM)2(Cys-2H)(Cys-H)]+ (m/z 711). (b) Theoretical IR spectrum (B3LYP-D3/6-31G**:SDD(Ru)) of one of the possible isomers of [Ru2(CYM)2(Cys-2H)(Cys-H)]+ (IR spectra of other isomers are shown in Fig. S14,† the xyz coordinates for all reported structures are in the ESI† and can be visualised).
