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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 (...
Guardat en:
| Publicat a: | Molecules |
|---|---|
| Autors principals: | , , , , , |
| Format: | Artigo |
| Idioma: | Inglês |
| Publicat: |
MDPI
2019
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| Matèries: | |
| Accés en línia: | 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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