ArticleJournal of chemical theory and computation2020
Halogen Bond of Halonium Ions: Benchmarking DFT Methods for the Description of NMR Chemical Shifts.
Article in Journal of chemical theory and computation, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 8 papers.
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Who cites it
8 citing papers in PubMed.
- Energy and Real Space Characteristics of Non-Covalent Interactions Across the Periodic Table.Journal of computational chemistry · 2025Article
- Spectroscopic Implications for [N-X-N]Inorganic chemistry · 2025Article
- Comparison of QM Methods for the Evaluation of Halogen-π Interactions for Large-Scale Data Generation.Journal of chemical theory and computation · 2025Article
- Stabilisation of Bromenium Ions in Macrocyclic Halogen Bond Complexes.Angewandte Chemie (International ed. in English) · 2025Article
- Ortho-Substituent Effects on Halogen Bond Geometry for N-Haloimide⋯2-Substituted Pyridine Complexes.Advanced science (Weinheim, Baden-Wurttemberg, Germany) · 2024Article
- Halogen Bonds of Halogen(I) Ions─Where Are We and Where to Go?Journal of the American Chemical Society · 2024Review
- Simulation Reveals the Chameleonic Behavior of Macrocycles.Journal of chemical information and modeling · 2023Article
- Tetrel Bonding in Anion Recognition: A First Principles Investigation.Molecules (Basel, Switzerland) · 2022Article
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Authors and funding
4 authors.
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No grant is acknowledged in the PubMed record.
Abstract
Because of their anisotropic electron distribution and electron deficiency, halonium ions are unusually strong halogen-bond donors that form strong and directional three-center, four-electron halogen bonds. These halogen bonds have received considerable attention owing to their applicability in supramolecular and synthetic chemistry and have been intensely studied using spectroscopic and crystallographic techniques over the past decade. Their computational treatment faces different challenges to those of conventional weak and neutral halogen bonds. Literature studies have used a variety of wave functions and DFT functionals for prediction of their geometries and NMR chemical shifts, however, without any systematic evaluation of the accuracy of these methods being available. In order to provide guidance for future studies, we present the assessment of the accuracy of 12 common DFT functionals along with the Hartree-Fock (HF) and the second-order Møller-Plesset perturbation theory (MP2) methods, selected from an initial set of 36 prescreened functionals, for the prediction of
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