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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Bibliographic Details
Published in:Molecules
Main Authors: Li, Shuman, Xu, Tianlv, van Mourik, Tanja, Früchtl, Herbert, Kirk, Steven R., Jenkins, Samantha
Format: Artigo
Language:Inglês
Published: MDPI 2019
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Article
Online Access: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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