Квантово-хімічний аналіз окиснення аскорбінової кислоти в молекулярній та дисоційованій формах на поверхні кремнезему
The energetics of elementary stages of ascorbic acid molecule oxidation in vacuum, in solution, and at silica surface has been examined within both ab initio Hartree-Fock-Roothaan method with 3-21G** basis set and semiempirical PM3 method. The energy effect of oxidation has been shown to decrease wh...
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| Date: | 2008 |
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| Main Authors: | , , |
| Format: | Article |
| Language: | Ukrainian |
| Published: |
Chuiko Institute of Surface Chemistry National Academy of Sciences of Ukraine
2008
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| Online Access: | https://surfacezbir.com.ua/index.php/surface/article/view/250 |
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| Journal Title: | Surface |
| Download file: |  |
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Surface| Summary: | The energetics of elementary stages of ascorbic acid molecule oxidation in vacuum, in solution, and at silica surface has been examined within both ab initio Hartree-Fock-Roothaan method with 3-21G** basis set and semiempirical PM3 method. The energy effect of oxidation has been shown to decrease whereas the activation energy increases due to adsorption on silica surface. |
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