Квантовохімічне моделювання протолітичної рівноваги поверхні кремнезему
A quantum chemical analysis of silicic acid oligomers structure has been carried out by density functional theory method with use of extended basis set (6-31++G(d,p)). Dissociation constants of hydroxyl groups have been calculated for molecules containing from one to eight silicon-oxygen tetrahedra....
Збережено в:
| Дата: | 2014 |
|---|---|
| Автори: | , , , |
| Формат: | Стаття |
| Мова: | Українська |
| Опубліковано: |
Chuiko Institute of Surface Chemistry National Academy of Sciences of Ukraine
2014
|
| Теми: | |
| Онлайн доступ: | https://www.cpts.com.ua/index.php/cpts/article/view/257 |
| Теги: |
Додати тег
Немає тегів, Будьте першим, хто поставить тег для цього запису!
|
| Назва журналу: | Chemistry, Physics and Technology of Surface |
Репозитарії
Chemistry, Physics and Technology of Surface| Резюме: | A quantum chemical analysis of silicic acid oligomers structure has been carried out by density functional theory method with use of extended basis set (6-31++G(d,p)). Dissociation constants of hydroxyl groups have been calculated for molecules containing from one to eight silicon-oxygen tetrahedra. The stepwise increase in their number in oligomers has been found to result in a decrease in the constant value for silanol group deprotonation. |
|---|