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Halogen and hydrogen bonding in halogenabenzene/NH3 complexes compared using next-generation QTAIM

Research output: Contribution to journalArticlepeer-review

Author(s)

Shuman Li, Tianlv Xu, Tanja van Mourik, Herbert Früchtl, Steven R. Kirk, Samantha Jenkins

School/Research organisations

Abstract

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.
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Details

Original languageEnglish
Article number2875
Number of pages12
JournalMolecules
Volume24
Issue number16
DOIs
Publication statusPublished - 8 Aug 2019

    Research areas

  • Halogen bonding, Next-generation QTAIM, ZORA, DFT, Double-hybrid density functional theory, Halogenabenzene, Halouracil

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