Вплив поверхні кремнезему на тiон-tiольну таутомерію прищеплених груп тіосечовини
The thione-thiol tautomerism has been investigated of thiourea groups grafted to silica surface in the presence of water molecules. The configuration of the transition state has been calculated by quantum chemical modeling of a N, N'-dimethylthiourea (DMTU)  molecule in the forms o...
Збережено в:
| Дата: | 2015 |
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| Автори: | , , |
| Формат: | Стаття |
| Мова: | Англійська |
| Опубліковано: |
Chuiko Institute of Surface Chemistry National Academy of Sciences of Ukraine
2015
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| Онлайн доступ: | https://surfacezbir.com.ua/index.php/surface/article/view/568 |
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| Назва журналу: | Surface |
| Завантажити файл: |  |
Репозитарії
Surface| Резюме: | The thione-thiol tautomerism has been investigated of thiourea groups grafted to silica surface in the presence of water molecules. The configuration of the transition state has been calculated by quantum chemical modeling of a N, N'-dimethylthiourea (DMTU)  molecule in the forms of (CH3)2(NH2)2CS/CH3NHCSHNCH3 and of fragment silica clusters (HO)3SiCH2NHC(S)NHCH3 with one water molecule (density functional theory method, B3LYP/6-31G (d, p)). The value of the total energy of the transition state with one water molecule and the activation energy of the thione-thiol tautomeric transition for different conformations of the system were obtained. The results of these calculations have shown that the activation barrier in the presence of a silica matrix decreases. The activation barrier in the studied systems is higher than that in similar systems in vacuum. |
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