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Relationships between Interaction Energy and Electron Density Properties for Homo Halogen Bonds of the [(A)nY–X···X–Z(B)m] Type (X = Cl, Br, I)
Open AccessArticle

Halogen and Hydrogen Bonding in Halogenabenzene/NH3 Complexes Compared Using Next-Generation QTAIM

1
Key Laboratory of Chemical Biology and Traditional Chinese Medicine Research and Key Laboratory of Resource; National and Local Joint Engineering Laboratory for New Petro-chemical Materials and Fine Utilization of Resources, College of Chemistry and Chemical Engineering, Hunan Normal, Changsha 410081, Hunan, China
2
EaStCHEM School of Chemistry, University of St Andrews, North Haugh, St Andrews, Fife KY16 9ST, Scotland, UK
*
Authors to whom correspondence should be addressed.
Academic Editor: Paulo Jorge Costa
Molecules 2019, 24(16), 2875; https://doi.org/10.3390/molecules24162875
Received: 12 July 2019 / Revised: 5 August 2019 / Accepted: 6 August 2019 / Published: 8 August 2019
(This article belongs to the Special Issue Halogen Bonding: Insights from Computational Tools)
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/NH3 complex. Differences between using the SR-ZORA Hamiltonian and effective core potentials (ECPs) to account for relativistic effects with increased atomic mass demonstrated that next-generation QTAIM is a much more responsive tool than conventional QTAIM. Subtle details of the competition between halogen bonding and hydrogen bonding were observed, indicating a mixed chemical character shown in the 3-D paths constructed from the bond-path framework set B. In addition, the use of SR-ZORA reduced or entirely removed spurious features of B on the site of the halogen atoms. View Full-Text
Keywords: halogen bonding; next-generation QTAIM; ZORA; DFT; double-hybrid density functional theory; halogenabenzene; halouracil halogen bonding; next-generation QTAIM; ZORA; DFT; double-hybrid density functional theory; halogenabenzene; halouracil
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MDPI and ACS Style

Li, S.; Xu, T.; van Mourik, T.; Früchtl, H.; Kirk, S.R.; Jenkins, S. Halogen and Hydrogen Bonding in Halogenabenzene/NH3 Complexes Compared Using Next-Generation QTAIM. Molecules 2019, 24, 2875.

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