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Theoretical Study of X−H Bond Energetics (X = C, N, O, S): Application to Substituent Effects, Gas Phase Acidities, and Redox Potentials
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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Statistical Mechanics
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Study of N–H, O–H, and S–H bond dissociation enthalpies and ionization potentials of substituted anilines, phenols, and thiophenols
inferred← citeshttps://doi.org/10.1016/j.theochem.2006.04.017openalex-snapshot
DFT/B3LYP study of O–H bond dissociation enthalpies of para and meta substituted phenols: Correlation with the phenolic C–O bond length
inferred← citeshttps://doi.org/10.1016/j.theochem.2006.10.002openalex-snapshot
Theoretical study of C H bond dissociation energies of HC( X)R {X = O, S, Se; R = H, CH3, Cl, NH2}
inferred← citeshttps://doi.org/10.1016/j.theochem.2006.11.002openalex-snapshot
DFT/B3LYP study of the substituent effect on the reaction enthalpies of the individual steps of sequential proton loss electron transfer mechanism of phenols antioxidant action: Correlation with phenolic C O bond length
inferred← citeshttps://doi.org/10.1016/j.theochem.2007.01.038openalex-snapshot
A comparative study on the nature and strength of O–O, S–S, and Se–Se bond
inferred← citeshttps://doi.org/10.1016/j.theochem.2007.04.022openalex-snapshot
Investigating the antioxidant mechanism of violacein by density functional theory method
inferred← citeshttps://doi.org/10.1016/j.theochem.2007.06.023openalex-snapshot
Effects of fluorine-substitution on the molecular properties of dimethyl ethers: A theoretical investigation
inferred← citeshttps://doi.org/10.1016/j.theochem.2007.08.034openalex-snapshot
Theoretical study on the structure and properties of crenulatin molecule in herb Rhodiola crenulata
inferred← citeshttps://doi.org/10.1016/j.theochem.2008.02.019openalex-snapshot
A theoretical study on N H bond dissociation enthalpies of oxo, thio and seleno carbamates and their N-protonated and N-deprotonated species
inferred← citeshttps://doi.org/10.1016/j.theochem.2009.08.024openalex-snapshot
Quantum mechanical studies of the protonation and N Br bond dissociation of the biologically important N-bromosuccinimide
inferred← citeshttps://doi.org/10.1016/j.theochem.2009.09.049openalex-snapshot
Importance of selenium in antioxidant behavior of ebselen: A theoretical study
inferred← citeshttps://doi.org/10.1016/j.theochem.2010.04.036openalex-snapshot
Structure, electronic properties, and radical scavenging mechanisms of daidzein, genistein, formononetin, and biochanin A: A density functional study
inferred← citeshttps://doi.org/10.1016/j.theochem.2010.06.012openalex-snapshot
Correlation between bond dissociation energies and spin distribution for the radicals of ethers: A DFT study
inferred← citeshttps://doi.org/10.1016/j.theochem.2010.07.012openalex-snapshot
Formation enthalpies and bond dissociation enthalpies for C1–C4 mononitroalkanes by composite and DFT/B3LYP methods
inferred← citeshttps://doi.org/10.1016/s0009-2614(00)01467-6openalex-snapshot
The C–H bond dissociation enthalpies of haloethers and its correlation with the activation energies for hydrogen abstraction by OH radical: A DFT study
inferred← citeshttps://doi.org/10.1016/s0009-2614(01)00892-2openalex-snapshot
Empirical valence bond study of radical reactions: hydrogen atom transfer in peroxidation of phenol
inferred← citeshttps://doi.org/10.1016/s0009-2614(99)00786-1openalex-snapshot
Theoretical calculation of gas-phase ionization potentials for mono- and polysubstituted benzenes
inferred← citeshttps://doi.org/10.1016/s0040-4020(03)00255-2openalex-snapshot
Pestacin: a 1,3-dihydro isobenzofuran from Pestalotiopsis microspora possessing antioxidant and antimycotic activities
inferred← citeshttps://doi.org/10.1016/s0166-1280(02)00242-7openalex-snapshot
Predicting the antioxidant activity of curcumin and curcuminoids
inferred← citeshttps://doi.org/10.1016/s0166-1280(02)00523-7openalex-snapshot
Evaluation of the effectiveness of AM1 geometry used in calculating O–H bond dissociation enthalpy
inferred← citeshttps://doi.org/10.1016/s0166-1280(03)00326-9openalex-snapshot
Alfa and remote substituent effects on the homolytic dissociation energies of O–H bonds
inferred← citeshttps://doi.org/10.1016/s0891-5849(00)00357-9openalex-snapshot
Hemiketal formation of dehydroascorbic acid drives ascorbyl radical anion disproportionation
inferred← citeshttps://doi.org/10.1016/s0960-894x(01)00724-7openalex-snapshot
Theoretical elucidation on structure–Antioxidant activity relationships for indolinonic hydroxylamines
inferred← citeshttps://doi.org/10.1016/s0960-894x(03)00013-1openalex-snapshot
Why B-ring is the active center for genistein to scavenge peroxyl radical: A DFT study
inferred← citeshttps://doi.org/10.1016/s1387-3806(03)00094-0openalex-snapshot
Proton affinities and gas-phase basicities: theoretical methods and structural effects
inferred← citeshttps://doi.org/10.1021/acs.chemrestox.8b00175openalex-snapshot
Amino-Substituted Benzamide Derivatives as Promising Antioxidant Agents: A Combined Experimental and Computational Study
inferred← citeshttps://doi.org/10.1021/acs.jctc.5b00193openalex-snapshot
1H Chemical Shifts in Paramagnetic Co(II) Pyrazolylborate Complexes: A First-Principles Study
inferred← citeshttps://doi.org/10.1021/acs.jctc.6b01080openalex-snapshot
Paramagnetic Enhancement of Nuclear Spin–Spin Coupling
inferred← citeshttps://doi.org/10.1021/acs.joc.5c02757openalex-snapshot
Bond Dissociation Free Energies in A Room-Temperature Ionic Liquid: Are Radical Species More Stable in an Ionic Liquid?
inferred← citeshttps://doi.org/10.1021/acs.jpca.2c01783openalex-snapshot
Modeling the Ligand Effect on the Structure of CYP 450 Within the Density Functional Theory
inferred← citeshttps://doi.org/10.1021/acs.jpca.5b02809openalex-snapshot
Dispersion Corrections Improve the Accuracy of Both Noncovalent and Covalent Interactions Energies Predicted by a Density-Functional Theory Approximation
inferred← citeshttps://doi.org/10.1021/acs.jpcb.9b08912openalex-snapshot
Antioxidant Activities of Monosubstituted Indolinonic Hydroxylamines: A Thermodynamic and Kinetic Study
inferred← citeshttps://doi.org/10.1021/ci034033kopenalex-snapshot
Assessment of Experimental Bond Dissociation Energies Using Composite ab Initio Methods and Evaluation of the Performances of Density Functional Methods in the Calculation of Bond Dissociation Energies
inferred← citeshttps://doi.org/10.1021/ci8003946openalex-snapshot
Predicting Activation Enthalpies of Cytochrome-P450-Mediated Hydrogen Abstractions. 2. Comparison of Semiempirical PM3, SAM1, and AM1 with a Density Functional Theory Method
inferred← citeshttps://doi.org/10.1021/cr500226nopenalex-snapshot
Advances in Radical-Trapping Antioxidant Chemistry in the 21st Century: A Kinetics and Mechanisms Perspective
inferred← citeshttps://doi.org/10.1021/ic048321popenalex-snapshot
Solution Calorimetric and Stopped-Flow Kinetic Studies of the Reaction of •Cr(CO)3C5Me5 with PhSe−SePh and PhTe−TePh. Experimental and Theoretical Estimates of the Se−Se, Te−Te, H−Se, and H−Te Bond Strengths
inferred← citeshttps://doi.org/10.1021/ja002455uopenalex-snapshot
Predicting the Activity of Phenolic Antioxidants: Theoretical Method, Analysis of Substituent Effects, and Application to Major Families of Antioxidants
inferred← citeshttps://doi.org/10.1021/ja061803aopenalex-snapshot
Validation of the M−C/H−C Bond Enthalpy Relationship through Application of Density Functional Theory
inferred← citeshttps://doi.org/10.1021/ja902267bopenalex-snapshot
Dissociation of Water During Formation of Anodic Aluminum Oxide
inferred← citeshttps://doi.org/10.1021/ja904602popenalex-snapshot
Activation of the S−H Group in Fe(μ2-SH)Fe Clusters: S−H Bond Strengths and Free Radical Reactivity of the Fe(μ2-SH)Fe Cluster
inferred← citeshttps://doi.org/10.1021/jacs.2c05459openalex-snapshot
17O Electron Nuclear Double Resonance Analysis of Compound I: Inverse Correlation between Oxygen Spin Population and Electron Donation
inferred← citeshttps://doi.org/10.1021/jacs.8b08371openalex-snapshot
Mechanism of Permanganate-Promoted Dihydroxylation of Complex Diketopiperazines: Critical Roles of Counter-cation and Ion-Pairing
inferred← citeshttps://doi.org/10.1021/jacs.9b00242openalex-snapshot
Reduction Potentials of P450 Compounds I and II: Insight into the Thermodynamics of C–H Bond Activation
inferred← citeshttps://doi.org/10.1021/jacsau.5c00037openalex-snapshot
Captodative Approach to Stable Nitrogen-Centered Radicals, Anions, and Cations Exhibiting Near-Infrared Electrochromism
inferred← citeshttps://doi.org/10.1021/jf305280xopenalex-snapshot
Riboflavin-Photosensitized Oxidation Is Enhanced by Conjugation in Unsaturated Lipids
inferred← citeshttps://doi.org/10.1021/jm100513mopenalex-snapshot
A-CD Estrogens. I. Substituent Effects, Hormone Potency, and Receptor Subtype Selectivity in a New Family of Flexible Estrogenic Compounds
inferred← citeshttps://doi.org/10.1021/jo001668zopenalex-snapshot
On the Direction and Magnitude of Radical Substituent Effects: The Role of Polar Interaction on Thermodynamic Stabilities of Benzylic C−H Bonds and Related Carbon Radicals
inferred← citeshttps://doi.org/10.1021/jo0204146openalex-snapshot
Remote Substituent Effects on N−X (X = H, F, Cl, CH3, Li) Bond Dissociation Energies in Para-Substituted Anilines
inferred← citeshttps://doi.org/10.1021/jo0269215openalex-snapshot
A Detailed Investigation of Subsitituent Effects on N−H Bond Enthalpies in Aniline Derivatives and on the Stability of Corresponding N-Centered Radicals
inferred← citeshttps://doi.org/10.1021/jo0621928openalex-snapshot
Theoretical Prediction of the Hydride Affinities of Variousp- ando-Quinones in DMSO
inferred← citeshttps://doi.org/10.1021/jo100089dopenalex-snapshot
Palladium-Catalyzed Reductive Homocoupling of Aromatic Halides and Oxidation of Alcohols
inferred← citeshttps://doi.org/10.1021/jo101455mopenalex-snapshot
Scales of Oxidation Potentials, pKa, and BDE of Various Hydroquinones and Catechols in DMSO
inferred← citeshttps://doi.org/10.1021/jo102420popenalex-snapshot
Time-Resolved Kinetic Study of the Electron-Transfer Reactions between Ring-Substituted Cumyloxyl Radicals and Alkylferrocenes. Evidence for an Inner-Sphere Mechanism
inferred← citeshttps://doi.org/10.1021/jo301612aopenalex-snapshot
Density Functional Theory (B3LYP) Study of Substituent Effects on O–H Bond Dissociation Enthalpies of trans-Resveratrol Derivatives and the Role of Intramolecular Hydrogen Bonds
inferred← citeshttps://doi.org/10.1021/jo802018bopenalex-snapshot
An Intrinsic Radical Stability Scale from the Perspective of Bond Dissociation Enthalpies: A Companion to Radical Electrophilicities
inferred← citeshttps://doi.org/10.1021/jo9000383openalex-snapshot
Electrophilic Substituent Constant σ+ of Electron Donor Substituents in Nonpolar Media
inferred← citeshttps://doi.org/10.1021/jo991833eopenalex-snapshot
Theoretical Calculation of Ionization Potentials for Disubstituted Benzenes: Additivity vs Non-Additivity of Substituent Effects
inferred← citeshttps://doi.org/10.1021/jp001815xopenalex-snapshot
A DFT Study on the C−H Bond Dissociation Enthalpies of Haloalkanes: Correlation between the Bond Dissociation Enthalpies and Activation Energies for Hydrogen Abstraction
inferred← citeshttps://doi.org/10.1021/jp020607xopenalex-snapshot
Estimation of C−C Bond Dissociation Enthalpies of Large Aromatic Hydrocarbon Compounds Using DFT Methods
inferred← citeshttps://doi.org/10.1021/jp025646nopenalex-snapshot
Relative Acidities of Ortho-Substituted Phenols, as Models for Modified Tyrosines in Proteins
inferred← citeshttps://doi.org/10.1021/jp034400vopenalex-snapshot
Theoretical Calculation of Accurate Absolute and Relative Gas- and Liquid-Phase O−H Bond Dissociation Enthalpies of 2-Mono- and 2,6-Disubstituted Phenols, Using DFT/B3LYP
inferred← citeshttps://doi.org/10.1021/jp035622wopenalex-snapshot
The S−H Bond Dissociation Enthalpies and Acidities of Para and Meta Substituted Thiophenols: A Quantum Chemical Study
inferred← citeshttps://doi.org/10.1021/jp0361125openalex-snapshot
Accurate Calculations of Bond Dissociation Enthalpies with Density Functional Methods
inferred← citeshttps://doi.org/10.1021/jp045041mopenalex-snapshot
Effective One-Dimensional Dipole Moment Function for the OH Stretching Overtone Spectra of Simple Acids and Alcohols
inferred← citeshttps://doi.org/10.1021/jp0462658openalex-snapshot
PCM Study of the Solvent and Substituent Effects on the Conformers, Intramolecular Hydrogen Bonds and Bond Dissociation Enthalpies of 2-Substituted Phenols
inferred← citeshttps://doi.org/10.1021/jp0467752openalex-snapshot
Effect of Substituents on the P−H Bond Dissociation Enthalpies of Phenylphosphines and Proton Affinities of Phenylphosphine Anions: A DFT Study
inferred← citeshttps://doi.org/10.1021/jp0534030openalex-snapshot
The C−H and α(C−X) Bond Dissociation Enthalpies of Toluene, C6H5-CH2X (X = F, Cl), and Their Substituted Derivatives: A DFT Study
inferred← citeshttps://doi.org/10.1021/jp055219kopenalex-snapshot
Methyl and Phenyl Substitution Effects on the Proton Affinities of Hydrides of First and Second Row Elements and Substituent Effects on the Proton Affinities of Ring Carbons in Benzene: A DFT Study
inferred← citeshttps://doi.org/10.1021/jp057315ropenalex-snapshot
Investigation of the Influence of Hydroxy Groups on the Radical Scavenging Ability of Polyphenols
inferred← citeshttps://doi.org/10.1021/jp061718popenalex-snapshot
Theoretical Insights, in the Liquid Phase, Into the Antioxidant Mechanism-Related Parameters in the 2-Monosubstituted Phenols
inferred← citeshttps://doi.org/10.1021/jp0627426openalex-snapshot
Gas-Phase Acidities and O−H Bond Dissociation Enthalpies of Phenol, 3-Methylphenol, 2,4,6-Trimethylphenol, and Ethanoic Acid
inferred← citeshttps://doi.org/10.1021/jp0630020openalex-snapshot
Theoretical Study of the Substituent Effects on the S−H Bond Dissociation Energy and Ionization Energy of 3-Pyridinethiol: Prediction of Novel Antioxidant
inferred← citeshttps://doi.org/10.1021/jp063468iopenalex-snapshot
DFT/B3LYP Study of the Substituent Effect on the Reaction Enthalpies of the Individual Steps of Single Electron Transfer−Proton Transfer and Sequential Proton Loss Electron Transfer Mechanisms of Phenols Antioxidant Action
inferred← citeshttps://doi.org/10.1021/jp075814hopenalex-snapshot
Mechanism of the Antioxidant Action of Silybin and 2,3-Dehydrosilybin Flavonolignans: A Joint Experimental and Theoretical Study
inferred← citeshttps://doi.org/10.1021/jp076521ropenalex-snapshot
Bond Dissociation Energies and Radical Stabilization Energies: An Assessment of Contemporary Theoretical Procedures
inferred← citeshttps://doi.org/10.1021/jp105589yopenalex-snapshot
Calculations of Electron Transport through Simple π- and σ-Type Radicals
inferred← citeshttps://doi.org/10.1021/jp203108eopenalex-snapshot
Effect of Substituents on the Strength of N–X (X = H, F, and Cl) Bond Dissociation Energies: A High-Level Quantum Chemical Study
inferred← citeshttps://doi.org/10.1021/jp305415xopenalex-snapshot
Achilles Heels of Phosphine Oxide Materials for OLEDs: Chemical Stability and Degradation Mechanism of a Bipolar Phosphine Oxide/Carbazole Hybrid Host Material
inferred← citeshttps://doi.org/10.1021/jp3084309openalex-snapshot
Modeling Noncovalent Radical–Molecule Interactions Using Conventional Density-Functional Theory: Beware Erroneous Charge Transfer
inferred← citeshttps://doi.org/10.1021/jp404749zopenalex-snapshot
Evolution of Structure–Reactivity Correlations for the Hydrogen Abstraction Reaction by Hydroxyl Radical and Comparison with That by Chlorine Atom
inferred← citeshttps://doi.org/10.1021/jp412614kopenalex-snapshot
Molecular Understanding of the Chemical Stability of Organic Materials for OLEDs: A Comparative Study on Sulfonyl, Phosphine-Oxide, and Carbonyl-Containing Host Materials
inferred← citeshttps://doi.org/10.1021/jp801551copenalex-snapshot
Bond Dissociation Enthalpies of Large Aromatic Carbon-Centered Radicals
inferred← citeshttps://doi.org/10.1021/jp802019vopenalex-snapshot
Near-Ultraviolet Photodissociation of Thiophenol
inferred← citeshttps://doi.org/10.1021/jp806679vopenalex-snapshot
Temperature and Solvent Effects on Radical Scavenging Ability of Phenols
inferred← citeshttps://doi.org/10.1021/jp9042864openalex-snapshot
Optimization and Basis-Set Dependence of a Restricted-Open-Shell Form of B2-PLYP Double-Hybrid Density Functional Theory
inferred← citeshttps://doi.org/10.1021/jp908658zopenalex-snapshot
Theoretical Study of the Peripheral Disulfide Bridge Substituent Effects on the Antioxidant Properties of Naphthyridine Diol Derivatives
inferred← citeshttps://doi.org/10.1021/jp9121744openalex-snapshot
Light-Induced Oxidation of Unsaturated Lipids as Sensitized by Flavins
inferred← citeshttps://doi.org/10.1021/jp992492bopenalex-snapshot
Using Locally Dense Basis Sets for the Determination of Molecular Properties
inferred← citeshttps://doi.org/10.1021/jp9938617openalex-snapshot
Density Functional Theory Based Model Calculations for Accurate Bond Dissociation Enthalpies. 2. Studies of X−X and X−Y (X, Y = C, N, O, S, Halogen) Bonds
inferred← citeshttps://doi.org/10.1021/ol050916gopenalex-snapshot
Model Studies of the Histidine-Tyrosine Cross-Link in Cytochrome c Oxidase Reveal the Flexible Substituent Effect of the Imidazole Moiety
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