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Interaction of Zinc Oxide Clusters with Molecules Related to the Sulfur Vulcanization of Polyolefins (“Rubber”)
Author(s) -
Steudel Ralf,
Steudel Yana
Publication year - 2006
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.200600700
Subject(s) - chemistry , zinc , sulfur , vulcanization , molecule , medicinal chemistry , exothermic process , crystallography , polymer chemistry , inorganic chemistry , natural rubber , adsorption , organic chemistry
The vulcanization of rubber by sulfur is a large‐scale industrial process that is only poorly understood, especially the role of zinc oxide, which is added as an activator. We used the highly symmetrical cluster Zn 4 O 4 ( T d ) as a model species to study the thermodynamics of the initial interaction of various vulcanization‐related molecules with ZnO by DFT methods, mostly at the B3LYP/6‐31+G* level. The interaction energy of Lewis bases with Zn 4 O 4 increases in the following order: COCSSH.
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