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Halogen and Hydrogen Bonding in Halogenabenzene/NH(3) Complexes Compared Using Next-Generation QTAIM
Next-generation quantum theory of atoms in molecules (QTAIM) was used to investigate the competition between hydrogen bonding and halogen bonding for the recently proposed (Y = Br, I, At)/halogenabenzene/NH(3) complex. Differences between using the SR-ZORA Hamiltonian and effective core potentials (...
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| Опубликовано в: : | Molecules |
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| Главные авторы: | , , , , , |
| Формат: | Artigo |
| Язык: | Inglês |
| Опубликовано: |
MDPI
2019
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| Предметы: | |
| Online-ссылка: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6720212/ https://ncbi.nlm.nih.gov/pubmed/31398800 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3390/molecules24162875 |
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