ArticleThe journal of physical chemistry. A2023
Sigma Hole Potentials as Tools: Quantifying and Partitioning Substituent Effects.
Article in The journal of physical chemistry. A, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers.
What it found
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Who cites it
6 citing papers in PubMed, 19 citations in OpenAlex.
- Base-Promoted Benzylic C-H Amination Reactions Across a Wide pKa Spectrum Enabled by 2-Halobenzofuran and -Indole Oxidants.Journal of the American Chemical Society · 2026Article
- Expanding and Enhancing Neural Network-Based QM-AI Models for the Accurate Prediction of Halogen-π Interaction Energies in Protein Contexts.Journal of chemical information and modeling · 2026Article
- A QM-AI Approach for the Acceleration of Accurate Assessments of Halogen-π Interactions by Training Neural Networks.Journal of chemical information and modeling · 2025Article
- Decrypting the Unusual Structure and σ-Hole Interactions of the XC(NOMolecules (Basel, Switzerland) · 2025Article
- Unveiling the Intermolecular Interactions between Drug 5-Fluorouracil and Watson-Crick/Hoogsteen Base Pairs: A Computational Analysis.ACS omega · 2024Article
- A comparison of structure, bonding and non-covalent interactions of aryl halide and diarylhalonium halogen-bond donors.Beilstein journal of organic chemistry · 2024Article
Corrections and comments
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Authors and funding
3 authors at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Empirical substituent constants, such as the Hammett parameters, have found important utility in organic and other areas of chemistry. They are useful both in predicting the impact of substitutions on chemical processes and in rationalizing after-the-fact observations on chemical bonding and reactivity. We assess the impact of substitutions on monoiodinated benzene rings and find that the modifications that substituents induce on the electrostatic potentials at the sigma hole on the terminal I center correlate strongly with established trends of common substituents. As an alternative to the experimental procedures involved in obtaining empirically based substituent constants, the computationally determined constants based on induced electrostatic potentials offer a model for quantifying the influence of mono- and polyatomic, neutral, and ionic substituents on their compounds. A partitioning scheme is proposed that allows us to discretely separate σ and π contributions to generate quantitative measures of substituent effects.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.