THEORETICAL-STUDY ON COORDINATION OF CS2 TO 3RD ROW METAL ATOMS (M=CA-MN, CU, ZN)

Bond strengths, stable geometries, and electron distributions in the lowest states of MCS(2) (M = Ca, Sc, Ti, V, Cr, Mn, Cu, Zn) are compared with the MCO(2) molecules by ab initio calculations. All the MCS(2) molecules except ZnCS2 are shown to be stable with respect to dissociation into M + CS2. One metal valence electron is transferred to the CS, group, which is essentially localized at the carbon atom. M-CS2 bond strengths are found to decrease in the order TiCS2 > VCS2 > MnCS2 > ScCS2 approximate to CaCS2 greater than or similar to 1 CrCS2 approximate to CuCS2 > ZnCS2. The stability order for geometry is eta(SCS)(3) > eta(CS)(2) > eta(C)(1) > eta(S)(1).