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Quantum Chemistry

Halogen and Hydrogen Bonding in Halogenabenzene/NH<sub>3</sub> Complexes Compared Using Next-Generation QTAIM

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

Year

2019

Paper ID

35564

Status

Peer-reviewed

Abstract Read

~2 min

Abstract Words

117

Citations

12

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<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.

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  • 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 =...

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References & Citation Signals

[1] DOI https://doi.org/10.3390/molecules24162875 [2] Publisher https://www.mdpi.com/1420-3049/24/16/2875

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