ArticleThe journal of physical chemistry. B2012
First-principle protocol for calculating ionization energies and redox potentials of solvated molecules and ions: theory and application to aqueous phenol and phenolate.
Article in The journal of physical chemistry. B, 2012. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 28 papers.
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Who cites it
28 citing papers in PubMed, 139 citations in OpenAlex.
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- Effects of Conformational Sampling on Computing Redox Properties Using Linear Response Approach.The journal of physical chemistry. B · 2025Article
- Retrieval of Genuine Ultraviolet Liquid-Microjet Photoelectron Spectra.The journal of physical chemistry. A · 2025Article
- Low-Energy Photoelectron Spectroscopy and Scattering from Aqueous Solutions and the Role of Solute Surface Activity.Journal of the American Chemical Society · 2025Article
- Ion and Solvent Modulation of Ferrocene and Decamethylferrocene Oxidation Potentials in Organic Electrolytes as Predicted by Molecular Dynamics Simulations.The journal of physical chemistry. B · 2025Article
- Valence Electronic Structure of Interfacial Phenol in Water Droplets.The journal of physical chemistry. A · 2024Article
- Machine Learning Approach to Vertical Energy Gap in Redox Processes.Journal of chemical theory and computation · 2024Article
- Liquid-jet photoemission spectroscopy as a structural tool: site-specific acid-base chemistry of vitamin C.Physical chemistry chemical physics : PCCP · 2024Article
- First and Second Reductions in an Aprotic Solvent: Comparing Computational and Experimental One-Electron Reduction Potentials for 345 Quinones.Journal of chemical theory and computation · 2024Article
- Wavelength dependent mechanism of phenolate photooxidation in aqueous solution.Chemical science · 2023Article
- TDDFT versusThe journal of physical chemistry. A · 2022Article
- UV Photoelectron Spectroscopy of Aqueous Solutions.Accounts of chemical research · 2022Article
- Cysteine Oxidation in Proteins: Structure, Biophysics, and Simulation.Biochemistry · 2022Review
- Accurate Vertical Ionization Energy of Water and Retrieval of True Ultraviolet Photoelectron Spectra of Aqueous Solutions.The journal of physical chemistry letters · 2022Article
- Why the Photochemical Reaction of Phenol Becomes Ultrafast at the Air-Water Interface: The Effect of Surface Hydration.Journal of the American Chemical Society · 2022Article
- Probing aqueous ions with non-local Auger relaxation.Physical chemistry chemical physics : PCCP · 2022Article
- Ionization Energies and Redox Potentials of Hydrated Transition Metal Ions: Evaluation of Domain-Based Local Pair Natural Orbital Coupled Cluster Approaches.Journal of chemical theory and computation · 2022Article
- Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package.The Journal of chemical physics · 2021Article
Corrections and comments
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Authors and funding
6 authors at 2 institutions in 2 countries.
Funding
Abstract
The effect of hydration on the lowest vertical ionization energy (VIE) of phenol and phenolate solvated in bulk water was characterized using the equation-of-motion ionization potential coupled-cluster (EOM-IP-CCSD) and effective fragment potential (EFP) methods (referred to as EOM/EFP) and determined experimentally by valence photoemission measurements using microjets and synchrotron radiation. The computed solvent-induced shifts in VIEs (ΔVIEs) are -0.66 and +5.72 eV for phenol and phenolate, respectively. Our best estimates of the absolute values of VIEs (7.9 and 7.7 eV for phenol and phenolate) agree reasonably well with the respective experimental values (7.8 ± 0.1 and 7.1 ± 0.1 eV). The EOM/EFP scheme was benchmarked against full EOM-IP-CCSD using microsolvated phenol and phenolate clusters. A protocol for calculating redox potentials with EOM/EFP was developed based on linear response approximation (LRA) of free energy determination. The oxidation potentials of phenol and phenolate calculated using LRA and EOM/EFP are 1.32 and 0.89 V, respectively; they agree well with experimental values.
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