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Density functional theory calculations were performed to investigate the interaction between polythio-zinc and rubber to shed light on sulfur vulcanization. In addition, state-of-the-art quantum mechanical techniques were utilized to examine the reaction of a tetrathiocarbamato-zinc complex with propene. The findings outlined the steps involved in sulfur vulcanization accelerated by bis(dimethyldithiocarbamato)zinc-(II) (ZDMC). They also confirmed the effectiveness of ZDMC as a two-way homogeneous catalyst for crosslink formation.