Загрузка...
Theoretical description of hydrogen bonding in oxalic acid dimer and trimer based on the combined extended-transition-state energy decomposition analysis and natural orbitals for chemical valence (ETS-NOCV)
In the present study we have analyzed hydrogen bonding in dimer and trimer of oxalic acid, based on a recently proposed charge and energy decomposition scheme (ETS-NOCV). In the case of a dimer, two conformations, α and β, were considered. The deformation density contributions originating from NOCV’...
Сохранить в:
| Главные авторы: | , , , |
|---|---|
| Формат: | Artigo |
| Язык: | Inglês |
| Опубликовано: |
Springer-Verlag
2010
|
| Предметы: | |
| Online-ссылка: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2949554/ https://ncbi.nlm.nih.gov/pubmed/20505966 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s00894-010-0740-6 |
| Метки: |
Добавить метку
Нет меток, Требуется 1-ая метка записи!
|