Abstract
The reactions of Pd + and Pt + with CS 2 have been investigated at B3LYP, CCSD(T) and QCISD(T) levels of theory. Both Pd + and Pt + are found to be able to activate the C–S bond in CS 2 and produce the products PdS + and PtS + through insertion–elimination mechanism. For both Pd + and Pt + the spin-forbidden reaction 2M + + CS 2 → 4MS + + CS is found to be energetically more favorable than the spin-allowed reaction 2M + + CS 2 → 2MS + + CS. According to the identified reaction mechanisms and PESs, the doublet–quartet surface-crossing is presumed to occur at the exit channel of the reaction. The reactions of Ni +, Pd + and Pt + with CS 2 are systematically compared in reaction mechanism and potential energy surface. Although all these reactions exhibit obvious endothermic feature, comparisons of these reactions indicate that the reaction of Pt + with CS 2 is energetically much more favorable. The calculated results well rationalize the experimental observations.
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