A model for adhesion-producing interactions of zinc oxide surfaces with alcohols, amines, and alkenes
| Autor: | Joseph W. Holubka, H. Bernhard Schlegel, Jose L. Andres, Julia E. Winter, James C. Ball, Robert D. Bach |
|---|---|
| Rok vydání: | 1994 |
| Předmět: |
Ethylene
Dimer Inorganic chemistry Binding energy Ab initio chemistry.chemical_element Surfaces and Interfaces General Chemistry Zinc Activation energy Surfaces Coatings and Films Metal chemistry.chemical_compound chemistry Mechanics of Materials Covalent bond visual_art Materials Chemistry visual_art.visual_art_medium |
| Zdroj: | Journal of Adhesion Science and Technology. 8:249-259 |
| ISSN: | 1568-5616 0169-4243 |
| DOI: | 10.1163/156856194x01095 |
| Popis: | The interactions between paint/adhesive polymers and metal surfaces that are critical for adhesion have been studied theoretically. This study used zinc oxide as a model of a galvanized steel surface, and ammonia, water, and ethylene as models for amino, hydroxy, and unsaturated functionalities in paint/adhesive polymers. Ab initio molecular orbital calculations were carried out on zinc oxide and zinc oxide dimer. Geometries were optimized at the HF/3-21G level and relative energies were calculated by CASSCF/3-21G and by MP2 with the DZP basis set of Wachters and Hay. Ethylene forms a stable complex with zinc oxide dimer that has a stabilization energy of 24.9 kcal/mol. Insertion of ethylene into zinc oxide dimer to form a stable six-membered ring adduct occurs with a surprisingly low activation energy of 8.8 kcal/mol. The binding energy of ammonia with zinc oxide dimer is 38.5 kcal/mol and the activation energy for insertion of ammonia forming covalent Zn-NH2 and O-H bonds is calculated to be 9.6 kcal/mo... |
| Databáze: | OpenAIRE |
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