ArticleJournal of chemical information and modeling2021
Are "GAPT Charges" Really Just Charges?
Article in Journal of chemical information and modeling, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 7 papers.
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Who cites it
7 citing papers in PubMed.
- Comment on "Intramolecular Proton-Coupled Hydride Transfers with Relatively Low Activation Barriers".The journal of physical chemistry. A · 2025Article
- Symmetry-Constrained Properties Behave Differently for 2D or 3D Structures under the Same Point Group.The journal of physical chemistry. A · 2024Article
- Molecular Pseudorotation in Phthalocyanines as a Tool for Magnetic Field Control at the Nanoscale.Journal of the American Chemical Society · 2024Article
- Berry Population Analysis: Atomic Charges from the Berry Curvature in a Magnetic Field.Journal of chemical theory and computation · 2023Article
- How deeply should we analyze non-covalent interactions?Journal of molecular modeling · 2023Article
- Energy Electronegativity and Chemical Bonding.Molecules (Basel, Switzerland) · 2022Review
- Electrostatics Explains the Reverse Lewis Acidity of BHThe journal of physical chemistry. A · 2021Article
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3 authors.
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Abstract
Generalized atomic polar tensor (GAPT) has turned into a very popular charge model since it was proposed three decades ago. During this period, several works aiming to compare different partition schemes have included it among their tested models. Nonetheless, GAPT exhibits a set of unique features that prevent it from being directly comparable to "standard" partition schemes. We take this opportunity to explore some of these features, mainly related to the need of evaluating multiple geometries and the dynamic character of GAPT, and show how to obtain the static and dynamic parts of GAPT from any static charge model in the literature. We also present a conceptual evaluation of charge models that aims to explain, at least partially, why GAPT and quantum theory of atoms in molecules (QTAIM) charges are strongly correlated with one another, even though they seem to be constructed under very different frameworks. Similar to GAPT, infrared charges (also derived from atomic polar tensors of planar molecules) are also shown to provide an improved interpretation if they are described as a combination of static charges and changing atomic dipoles rather than just experimental static atomic charges.
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