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Halogen and Hydrogen Bonding in Halogenabenzene/NH<sub>3</sub> Complexes Compared Using Next-Generation QTAIM
oleh: Shuman Li, Tianlv Xu, Tanja van Mourik, Herbert Früchtl, Steven R. Kirk, Samantha Jenkins
Format: | Article |
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Diterbitkan: | MDPI AG 2019-08-01 |
Deskripsi
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 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.