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

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

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2 Citations (Scopus)
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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.
Original languageEnglish
Article number2875
Number of pages12
JournalMolecules
Volume24
Issue number16
DOIs
Publication statusPublished - 8 Aug 2019

Keywords

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

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