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Halogen and Hydrogen Bonding in Halogenabenzene/NH 3 Complexes Compared Using Next-Generation QTAIM.
- Source :
-
Molecules (Basel, Switzerland) [Molecules] 2019 Aug 08; Vol. 24 (16). Date of Electronic Publication: 2019 Aug 08. - Publication Year :
- 2019
-
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/NH <subscript>3</subscript> 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.
Details
- Language :
- English
- ISSN :
- 1420-3049
- Volume :
- 24
- Issue :
- 16
- Database :
- MEDLINE
- Journal :
- Molecules (Basel, Switzerland)
- Publication Type :
- Academic Journal
- Accession number :
- 31398800
- Full Text :
- https://doi.org/10.3390/molecules24162875