4.4 Article

Platinum(II)-mediated disulfide/thiolate interconversion in organic disulfides: Density functional theory thermodynamic study

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Summary: Time-dependent density functional theory (TD-DFT) and spectrophotometric methods were used in speciation analysis of disulfides with [PdCl4](2-) or [PtCl4](2-). The study showed good agreement between theoretical and experimental values, with the CAM-B3LYP functional recommended for theoretical estimations. The presence of S,N-coordination sites in Pd(II) binuclear disulfide complexes and the formation of [PdCl3L] and [Pd2S2L2] thiolate complexes were confirmed. Pt(II)-disulfide systems exhibited [Pt2Cl6(R-SS-R)] and [PtCl4(S-R)] complex species.

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