Halogen and Hydrogen Bonding in Halogenabenzene/NH<sub>3</sub> Complexes Compared Using Next-Generation QTAIM

Halogen and Hydrogen Bonding in Halogenabenzene/NH<sub>3</sub> 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<sub>3</sub> complex. Differences between using the SR-ZORA Hamiltonian and effect...

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Bibliographic Details
Main Authors: Shuman Li, Tianlv Xu, Tanja van Mourik, Herbert Früchtl, Steven R. Kirk, Samantha Jenkins
Format: Article
Language:English
Published: MDPI AG 2019-08-01
Series:Molecules
Subjects:
halogen bonding
next-generation QTAIM
ZORA
DFT
double-hybrid density functional theory
halogenabenzene
halouracil
Online Access:https://www.mdpi.com/1420-3049/24/16/2875

Internet

https://www.mdpi.com/1420-3049/24/16/2875

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