ArticleThe Journal of chemical physics2009
Molecular acidity: A quantitative conceptual density functional theory description.
Article in The Journal of chemical physics, 2009. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 11 papers.
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Who cites it
11 citing papers in PubMed.
- Predicting the Redox Potentials and Hammett Parameters of Quinone Derivatives with the Information-Theoretic Approach.Entropy (Basel, Switzerland) · 2026Article
- Information-theoretic quantities as effective descriptors of electrophilicity and nucleophilicity in density functional theory.Journal of molecular modeling · 2024Article
- Harvesting Chemical Understanding with Machine Learning and Quantum Computers.ACS physical chemistry Au · 2024Review
- Discovery of potent Plasmodium falciparum protein kinase 6 (PfPK6) inhibitors with a type II inhibitor pharmacophore.European journal of medicinal chemistry · 2023Article
- The Effect of Intramolecular Hydrogen Bond Type on the Gas-Phase Deprotonation ofMolecules (Basel, Switzerland) · 2020Article
- Unifying Conceptual Density Functional and Valence Bond Theory: The Hardness-Softness Conundrum Associated with Protonation Reactions and Uncovering Complementary Reactivity Modes.Journal of the American Chemical Society · 2020Article
- On the physical interpretation of the nuclear molecular orbital energy.The Journal of chemical physics · 2017Article
- A theoretical study on the gas-phase protonation of pyridine and phosphinine derivatives.Journal of molecular modeling · 2013Article
- Protophilicity index and protofelicity equalization principle: new measures of Brønsted-Lowry-Lewis acid-base interactions.Journal of molecular modeling · 2013Article
- Lee Pedersen's work in theoretical and computational chemistry and biochemistry.World journal of biological chemistry · 2011Article
- Steric, quantum, and electrostatic effects on S(N)2 reaction barriers in gas phase.The journal of physical chemistry. A · 2010Article
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3 authors.
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Abstract
Accurate predictions of molecular acidity using ab initio and density functional approaches are still a daunting task. Using electronic and reactivity properties, one can quantitatively estimate pKa values of acids. In a recent paper [S. B. Liu and L. G. Pedersen, J. Phys. Chem. A 113, 3648 (2009)], we employed the molecular electrostatic potential (MEP) on the nucleus and the sum of valence natural atomic orbital (NAO) energies for the purpose. In this work, we reformulate these relationships on the basis of conceptual density functional theory and compare the results with those from the thermodynamic cycle method. We show that MEP and NAO properties of the dissociating proton of an acid should satisfy the same relationships with experimental pKa data. We employ 27 main groups and first to third row transition metal-water complexes as illustrative examples to numerically verify the validity of these strong linear correlations. Results also show that the accuracy of our approach and that of the conventional method through the thermodynamic cycle are statistically similar.
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