Theoretical study on coordination of CS2 to third row metal atoms (M  CaMn, Cu, Zn)

Bond strengths, stable geometrics, and electron distributions in the lowest states of MCS2 (M  Ca, Sc, Ti, V, Cr, Mn, Cu, Zn) are compared with the MCO2 molecules by ab initio calculations. All the MCS2 molecules except ZnCS2 are shown to be stable with respect to dissociation into M + CS2. One metal valence electron is transferred to the CS2 group, which is essentially localized at the carbon atom. MCS2 bond strengths are found to decrease in the order TiSC2 > VCS2 > MnCS2 > ScCS2 ≈ CaCS2 ⪆ CrCS2 > ZnCS2. The stability order for geometry is ηSCS3 > ηCS2 > ηC1 > ηS1.