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Complexation of the Vulcanization Accelerator Tetramethylthiuram Disulfide and Related Molecules with Zinc Compounds Including Zinc Oxide Clusters (Zn 4 O 4 )
Author(s) -
Steudel Ralf,
Steudel Yana,
Wong Ming Wah
Publication year - 2008
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.200701089
Subject(s) - zinc , chemistry , dissociation (chemistry) , radical , molecule , vulcanization , bond dissociation energy , inorganic chemistry , sulfur , endothermic process , polymer chemistry , natural rubber , organic chemistry , adsorption
Zinc chemicals are used as activators in the vulcanization of organic polymers with sulfur to produce elastic rubbers. In this work, the reactions of Zn 2+ , ZnMe 2 , Zn(OMe) 2 , Zn(OOCMe) 2 , and the heterocubane cluster Zn 4 O 4 with the vulcanization accelerator tetramethylthiuram disulfide (TMTD) and with the related radicals and anions Me 2 NCS 2 . , Me 2 NCS 3 . , Me 2 NCS 2 − , and Me 2 NCS 3 − have been studied by quantum chemical methods at the MP2/6‐31+G(2df,p)//B3LYP/6‐31+G* level of theory. More than 35 zinc complexes have been structurally characterized and the energies of formation from their components calculated for the first time. The binding energy of TMTD as a bidendate ligand increases in the order ZnMe 2