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A Reassessment of the Bond Dissociation Energies of Peroxides. An ab Initio Study
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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The Importance of Including Dynamic Electron Correlation in ab Initio Calculations
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Activation of peracetic acid with zero-valent iron for tetracycline abatement: The role of Fe(II) complexation with tetracycline
inferred← citeshttps://doi.org/10.1016/j.jms.2025.112009openalex-snapshot
Oscillator strengths of the fundamental and overtone OH-stretching bands of tert-butyl hydroperoxide in gas phase
inferred← citeshttps://doi.org/10.1016/j.jphotochem.2007.09.001openalex-snapshot
A directly-dissociative stepwise reaction mechanism for gas-phase peroxyacetic acid
inferred← citeshttps://doi.org/10.1016/j.jphotochem.2016.07.033openalex-snapshot
New aspects of UV photolysis of hydrogen peroxide. Nitrogen matrix isolation FTIR and theoretical studies
inferred← citeshttps://doi.org/10.1016/j.jtice.2021.07.026openalex-snapshot
High-efficient esterification of rosin and glycerol catalyzed by novel rare earth Lewis acidic ionic liquid: Reaction development and mechanistic study
inferred← citeshttps://doi.org/10.1016/j.jwpe.2024.105839openalex-snapshot
Biochar-based persulfate activation: Rate constant prediction, key variables identification, and system optimization
inferred← citeshttps://doi.org/10.1016/j.jwpe.2025.109331openalex-snapshot
Mechanochemically ball-milled activated carbon supported micro-zero-valent iron composite for peracetic acid activation in tetracycline hydrochloride degradation: Performance, mechanism and applicability
inferred← citeshttps://doi.org/10.1016/j.matchemphys.2020.123438openalex-snapshot
Surface modification of SiO2 nanoparticles with PDMAEMA brushes and Ag nanoparticles as antifungal coatings using electron beam assisted synthesis
inferred← citeshttps://doi.org/10.1016/j.mcat.2017.09.003openalex-snapshot
Organocatalyzed oxidation of benzyl alcohols by a tetrazole-amino-saccharin: A combined experimental and theoretical (DFT) study
inferred← citeshttps://doi.org/10.1016/j.mcat.2021.111718openalex-snapshot
Aliphatic C–H hydroxylation activity and durability of a nickel complex catalyst according to the molecular structure of the bis(oxazoline) ligands
inferred← citeshttps://doi.org/10.1016/j.microc.2024.112409openalex-snapshot
Insight into the activation detection of hydrogen peroxide by N-[4-(triethylaminomethyl)benzoyl] caprolactam chloride based on fluorescent probes and LC-MS
inferred← citeshttps://doi.org/10.1016/j.molbiopara.2003.09.008openalex-snapshot
Drug resistance-associated pfCRT mutations confer decreased Plasmodium falciparum digestive vacuolar pH
inferred← citeshttps://doi.org/10.1016/j.molcata.2005.04.046openalex-snapshot
Mechanism on epoxidation of alkenes by peracids: A protonation-promoted pathway and its quantum chemical elucidation
inferred← citeshttps://doi.org/10.1016/j.molcata.2011.12.005openalex-snapshot
Effect of zirconium addition on vanadium-catalyzed toluene oxidation by H2O2 in CH3COOH
inferred← citeshttps://doi.org/10.1016/j.polymdegradstab.2006.04.020openalex-snapshot
Physico-chemical aspects of polyethylene processing in an open mixer. Part 25: Mechanisms of aldehyde and carboxylic acid formation
inferred← citeshttps://doi.org/10.1016/j.proci.2004.08.092openalex-snapshot
Thermochemical and kinetic analysis of the allyl radical with O2 reaction system
inferred← citeshttps://doi.org/10.1016/j.radphyschem.2013.12.027openalex-snapshot
Radiation-grafting of thermo- and pH-responsive poly(N-vinylcaprolactam-co-acrylic acid) onto silicone rubber and polypropylene films for biomedical purposes
inferred← citeshttps://doi.org/10.1016/j.scitotenv.2021.148195openalex-snapshot
Peracids - New oxidants in advanced oxidation processes: The use of peracetic acid, peroxymonosulfate, and persulfate salts in the removal of organic micropollutants of emerging concern − A review
inferred← citeshttps://doi.org/10.1016/j.seppur.2016.04.051openalex-snapshot
Red mud powders as low-cost and efficient catalysts for persulfate activation: Pathways and reusability of mineralizing sulfadiazine
inferred← citeshttps://doi.org/10.1016/j.seppur.2025.131563openalex-snapshot
Review on the cycling of transition metal for effective peracetic acid Activation: Fundamental mechanisms and boosting strategies
inferred← citeshttps://doi.org/10.1016/j.tca.2014.06.004openalex-snapshot
Thermal decomposition kinetic of 1,1-di(tert-butylperoxy)cyclohexane in organic solvents
inferred← citeshttps://doi.org/10.1016/j.tca.2017.09.022openalex-snapshot
Kinetic and safety parameters of decomposition of neat Tert-Butyl (2-Ethylhexyl) monoperoxy Carbonate and in organic solvents
inferred← citeshttps://doi.org/10.1016/j.tet.2014.05.024openalex-snapshot
Free-radical selective functionalization of 1,4-naphthoquinones by perfluorodiacyl peroxides
inferred← citeshttps://doi.org/10.1016/j.tet.2014.09.056openalex-snapshot
Energetics of the biosynthesis of cyclopentenones from unsaturated fatty acids
inferred← citeshttps://doi.org/10.1016/j.tet.2020.131784openalex-snapshot
Organocatalytic sulfoxidation
inferred← citeshttps://doi.org/10.1016/j.theochem.2007.12.033openalex-snapshot
Theoretical investigation of the decarboxylation reaction of CH3CO2 radical
inferred← citeshttps://doi.org/10.1016/j.watres.2019.115143openalex-snapshot
Peracetic acid: Structural elucidation for applications in wastewater treatment
inferred← citeshttps://doi.org/10.1016/j.watres.2020.116479openalex-snapshot
Peracetic acid-based advanced oxidation processes for decontamination and disinfection of water: A review
inferred← citeshttps://doi.org/10.1016/j.watres.2022.118984openalex-snapshot
Oxidation of organic micropollutant surrogate functional groups with peracetic acid activated by aqueous Co(II), Cu(II), or Ag(I) and geopolymer-supported Co(II)
inferred← citeshttps://doi.org/10.1016/j.watres.2026.126333openalex-snapshot
Microwave-activated oxidation to replicate polyethylene plastic environmental fragmentation and contaminant release pathways
inferred← citeshttps://doi.org/10.1016/j.watres.2026.126779openalex-snapshot
Peroxyphosphoric acid as an oxidant for antibiotics removal in agricultural waters
inferred← citeshttps://doi.org/10.1016/s0009-2614(03)00564-5openalex-snapshot
Volume and enthalpy changes of peroxodiphosphate dissociation
inferred← citeshttps://doi.org/10.1016/s0040-4020(97)01063-6openalex-snapshot
The selective functionalization of saturated hydrocarbons. Part 40. Aspects of FeII based peroxide fragmentation in pyridine solution
inferred← citeshttps://doi.org/10.1016/s0065-3160(01)36004-5openalex-snapshot
Kinetics and mechanism of the dissociative reduction of CX and XX bonds (X O, S)
inferred← citeshttps://doi.org/10.1016/s0168-1176(97)00115-8openalex-snapshot
Mass spectrometry as a tool to probe the gas-phase reactivity of neutral molecules
inferred← citeshttps://doi.org/10.1016/s1387-3806(99)00135-9openalex-snapshot
A mass spectrometric and computational study of gaseous peroxynitric acid and (HOONO2)H+ protomers
inferred← citeshttps://doi.org/10.1021/acs.biomac.6c00909openalex-snapshot
Strategies and Applications of Radical Polymerization in Cellular Microenvironments
inferred← citeshttps://doi.org/10.1021/acs.chas.5c00196openalex-snapshot
Identification of Autocatalysis in Organic Peroxides
inferred← citeshttps://doi.org/10.1021/acs.chemmater.7b04018openalex-snapshot
Exploring the LiOH Formation Reaction Mechanism in Lithium–Air Batteries
inferred← citeshttps://doi.org/10.1021/acs.chemrev.2c00430openalex-snapshot
Organic Peroxides in Aerosol: Key Reactive Intermediates for Multiphase Processes in the Atmosphere
inferred← citeshttps://doi.org/10.1021/acs.chemrev.8b00395openalex-snapshot
Highly Oxygenated Organic Molecules (HOM) from Gas-Phase Autoxidation Involving Peroxy Radicals: A Key Contributor to Atmospheric Aerosol
inferred← citeshttps://doi.org/10.1021/acs.energyfuels.9b00326openalex-snapshot
Pressure-Dependent Rate Rules for the Intramolecular H-Shift Reactions of Hydroperoxy-Alkenyl-Peroxy Radicals in Low Temperature
inferred← citeshttps://doi.org/10.1021/acs.est.4c00246openalex-snapshot
Direct Determination of Absolute Radical Quantum Yields in Hydroxyl and Sulfate Radical-Based Treatment Processes
inferred← citeshttps://doi.org/10.1021/acs.est.5c07029openalex-snapshot
Breaking the Forever Bonds: Interface-Enhanced Superoxide Chemistry for Efficient PFOA Degradation
inferred← citeshttps://doi.org/10.1021/acs.est.5c07745openalex-snapshot
Metal-Free Carbon Cocatalysis in Fenton Chemistry
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.8b01329openalex-snapshot
Dioxygen Activation on Cu-MOR Zeolite: Theoretical Insights into the Formation of Cu 2 O and Cu 3 O 3 Active Species
inferred← citeshttps://doi.org/10.1021/acs.jced.5b01035openalex-snapshot
Thermochemical Properties (ΔfH°(298 K), S°(298 K), Cp(T)) and Bond Dissociation Energies for C1–C4 Normal Hydroperoxides and Peroxy Radicals
inferred← citeshttps://doi.org/10.1021/acs.joc.0c00652openalex-snapshot
Iodine-Catalyzed Aerobic Oxidation of Spirovinylcyclopropyl Oxindoles to Form Spiro-1,2-dioxolanes Diastereoselectively
inferred← citeshttps://doi.org/10.1021/acs.joc.5b01326openalex-snapshot
An SN1-type Reaction To Form the 1,2-Dioxepane Ring: Synthesis of 10,12-Peroxycalamenene
inferred← citeshttps://doi.org/10.1021/acs.joc.6b01854openalex-snapshot
A Mild Cu(I)-Catalyzed Oxidative Aromatization of Indolines to Indoles
inferred← citeshttps://doi.org/10.1021/acs.joc.9b01748openalex-snapshot
Syn-Dihydroxylation of Alkenes Using a Sterically Demanding Cyclic Diacyl Peroxide
inferred← citeshttps://doi.org/10.1021/acs.jpca.0c01280openalex-snapshot
Using Machine Learning to Predict the Dissociation Energy of Organic Carbonyls
inferred← citeshttps://doi.org/10.1021/acs.jpca.0c02859openalex-snapshot
Bond Dissociation Energy of Peroxides Revisited
inferred← citeshttps://doi.org/10.1021/acs.jpca.1c02741openalex-snapshot
The Bond Dissociation Energy of the N–O Bond
inferred← citeshttps://doi.org/10.1021/acs.jpca.1c08447openalex-snapshot
Mechanism of Orbital Interactions in the Sharpless Epoxidation with Ti(IV) Peroxides: A DFT Study
inferred← citeshttps://doi.org/10.1021/acs.jpca.3c00558openalex-snapshot
Reaction of Atmospherically Relevant Sulfur-Centered Radicals with RO 2 and HO 2
inferred← citeshttps://doi.org/10.1021/acs.jpca.4c04700openalex-snapshot
Chemical Bond Energies of Organic Peroxides: From CH3OOCH3 to High-Molecular-Weight Industrially Significant Compounds
inferred← citeshttps://doi.org/10.1021/acs.jpca.5b12086openalex-snapshot
The DMDO Hydroxylation of Hydrocarbons via the Oxygen Rebound Mechanism
inferred← citeshttps://doi.org/10.1021/acs.jpca.6b01039openalex-snapshot
A Study of H2O2 with Threshold Photoelectron Spectroscopy (TPES) and Electronic Structure Calculations: Redetermination of the First Adiabatic Ionization Energy (AIE)
inferred← citeshttps://doi.org/10.1021/acs.jpca.8b08666openalex-snapshot
Energy Landscapes in Photochemical Dissociation of Small Peroxides
inferred← citeshttps://doi.org/10.1021/acs.jpca.9b06803openalex-snapshot
Structure and Mechanism for Alkane Oxidation and Alkene Epoxidation with Hydroperoxides, α-Hydroxy Hydroperoxides, and Peroxyacids: A Theoretical Study
inferred← citeshttps://doi.org/10.1021/acs.jpcc.0c03817openalex-snapshot
Toward an Alkahest Canopy for Gold Nanorod Stability in Water and Organic Solvents
inferred← citeshttps://doi.org/10.1021/acs.jpclett.2c02783openalex-snapshot
Conical Intersection in Chemiluminescence of Cyclic Peroxides
inferred← citeshttps://doi.org/10.1021/acs.orglett.0c02912openalex-snapshot
Cross-Dehydrogenative Coupling of Strong C(sp3)–H with N-Heteroarenes through Visible-Light-Induced Energy Transfer
inferred← citeshttps://doi.org/10.1021/acscatal.7b02548openalex-snapshot
Indirect Four-Electron Oxygen Reduction Reaction on Carbon Materials Catalysts in Acidic Solutions
inferred← citeshttps://doi.org/10.1021/acsearthspacechem.3c00209openalex-snapshot
Assessing the Isomerization of a Primary Intermediate (CH 3 SCH 2 O 2 • Radical) in Dimethyl Sulfide Degradation in the Marine Boundary Layer
inferred← citeshttps://doi.org/10.1021/acsearthspacechem.5c00223openalex-snapshot
Computational Characterization of CH 4 S 2 Isomers as Key Candidates in Interstellar Sulfur Chemistry
inferred← citeshttps://doi.org/10.1021/acsengineeringau.2c00033openalex-snapshot
CO2 Capture with PEI: A Molecular Modeling Study of the Ultimate Oxidation Stability of LPEI and BPEI
inferred← citeshttps://doi.org/10.1021/acsestair.3c00073openalex-snapshot
Advances in the Separation and Detection of Secondary Organic Aerosol Produced by Decamethylcyclopentasiloxane (D 5 ) in Laboratory-Generated and Ambient Aerosol
inferred← citeshttps://doi.org/10.1021/acsestwater.6c00595openalex-snapshot
Feasibility Study of UV Activated Persulfate Oxidation of Glutaraldehyde
inferred← citeshttps://doi.org/10.1021/acsnano.2c01332openalex-snapshot
Strengthening Engineered Nanocrystal Three-Dimensional Superlattices via Ligand Conformation and Reactivity
inferred← citeshttps://doi.org/10.1021/cr0505223openalex-snapshot
Heterocyclic Hydroperoxides in Selective Oxidations
inferred← citeshttps://doi.org/10.1021/ct300414topenalex-snapshot
Performance of PNOF5 Natural Orbital Functional for Radical Formation Reactions: Hydrogen Atom Abstraction and C–C and O–O Homolytic Bond Cleavage in Selected Molecules
inferred← citeshttps://doi.org/10.1021/es1008278openalex-snapshot
Ozonolysis of Maleic Acid Aerosols: Effect upon Aerosol Hygroscopicity, Phase and Mass
inferred← citeshttps://doi.org/10.1021/es1009136openalex-snapshot
Free Radical Reaction Pathway, Thermochemistry of Peracetic Acid Homolysis, and Its Application for Phenol Degradation: Spectroscopic Study and Quantum Chemistry Calculations
inferred← citeshttps://doi.org/10.1021/es902497zopenalex-snapshot
A Semiempirical Correlation between Enthalpy of Vaporization and Saturation Concentration for Organic Aerosol
inferred← citeshttps://doi.org/10.1021/ja0201449openalex-snapshot
Conformation-Dependent State Selectivity in O−O Cleavage of ONOONO: An “Inorganic Cope Rearrangement” Helps Explain the Observed Negative Activation Energy in the Oxidation of Nitric Oxide by Dioxygen
inferred← citeshttps://doi.org/10.1021/ja0255195openalex-snapshot
Hydroxy Peroxy Nitrites and Nitrates from OH Initiated Reactions of Isoprene
inferred← citeshttps://doi.org/10.1021/ja036310+openalex-snapshot
Model Studies on p -Hydroxybenzoate Hydroxylase. The Catalytic Role of Arg-214 and Tyr-201 in the Hydroxylation Step
inferred← citeshttps://doi.org/10.1021/ja038524xopenalex-snapshot
Theoretical Analysis of Peroxynitrous Acid: Characterization of Its Elusive Biradicaloid (HO···ONO) Singlet States
inferred← citeshttps://doi.org/10.1021/ja044245dopenalex-snapshot
Chemical Behavior of the Biradicaloid (HO···ONO) Singlet States of Peroxynitrous Acid. The Oxidation of Hydrocarbons, Sulfides, and Selenides
inferred← citeshttps://doi.org/10.1021/ja052111+openalex-snapshot
The “Somersault” Mechanism for the P-450 Hydroxylation of Hydrocarbons. The Intervention of Transient Inverted Metastable Hydroperoxides
inferred← citeshttps://doi.org/10.1021/ja055086gopenalex-snapshot
The Effect of Carbonyl Substitution on the Strain Energy of Small Ring Compounds and Their Six-Member Ring Reference Compounds
inferred← citeshttps://doi.org/10.1021/ja206427uopenalex-snapshot
Explanation for Main Features of Structure–Genotoxicity Relationships of Aromatic Amines by Theoretical Studies of Their Activation Pathways in CYP1A2
inferred← citeshttps://doi.org/10.1021/ja971416oopenalex-snapshot
Electroreduction of Dialkyl Peroxides. Activation−Driving Force Relationships and Bond Dissociation Free Energies1a
inferred← citeshttps://doi.org/10.1021/ja971534bopenalex-snapshot
How Long Can You Make an Oxygen Chain?
inferred← citeshttps://doi.org/10.1021/ja9717976openalex-snapshot
On the Origin of Substrate Directing Effects in the Epoxidation of Allyl Alcohols with Peroxyformic Acid
inferred← citeshttps://doi.org/10.1021/ja972518hopenalex-snapshot
Oxidation of Alkenes, Sulfides, Amines, and Phosphines with Peroxynitrous Acid: Comparison with Other Oxidants Such as Peroxyformic Acid and Dimethyldioxirane
inferred← citeshttps://doi.org/10.1021/ja980495gopenalex-snapshot
High-Level Computational Study of the Stereoelectronic Effects of Substituents on Alkene Epoxidations with Peroxyformic Acid
inferred← citeshttps://doi.org/10.1021/ja993533kopenalex-snapshot
Mechanism of Peroxynitrite Oxidation of Aliphatic CH Bonds in Saturated and Unsaturated Hydrocarbons. A Theoretical Model for the CH Oxidation of Lipids
inferred← citeshttps://doi.org/10.1021/jacs.1c04181openalex-snapshot
Mechanism of Electrochemical Generation and Decomposition of Phthalimide- N -oxyl
inferred← citeshttps://doi.org/10.1021/jasms.4c00065openalex-snapshot
Characterization of 2-Butanone Peroxide Oligomeric Profiles and Their Associated Gas-Phase and Solution-Phase Rearrangement Products by Electrospray Ionization Mass Spectrometry for Forensic Applications
inferred← citeshttps://doi.org/10.1021/jasms.5c00450openalex-snapshot
Oligomer-Dependent Gas-Phase Dissociation Behavior of 2-Butanone Peroxide (MEKP) Cations
inferred← citeshttps://doi.org/10.1021/jo0010680openalex-snapshot
Reactivity of Alkyl versus Silyl Peroxides. The Consequences of 1,2-Silicon Bridging on the Epoxidation of Alkenes with Silyl Hydroperoxides and Bis(trialkylsilyl)peroxides
inferred← citeshttps://doi.org/10.1021/jo016241mopenalex-snapshot
The Effect of Substitutents on the Strain Energies of Small Ring Compounds
inferred← citeshttps://doi.org/10.1021/jo025743copenalex-snapshot
Effect of Geminal Substitution on the Strain Energy of Dioxiranes. Origin of the Low Ring Strain of Dimethyldioxirane
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