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Computational Analysis of the Mechanism of Chemical Reactions in Terms of Reaction Phases: Hidden Intermediates and Hidden Transition States

https://doi.org/10.1021/ar900013p
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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

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Calculation and Characterization of Reaction Valleys for Chemical Reactions
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Theoretical verification and extension of the McKean relationship between bond lengths and stretching frequencies
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New developments in the analysis of vibrational spectra On the use of adiabatic internal vibrational modes
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The path of chemical reactions - the IRC approach
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The Ozonolysis of AcetyleneA Quantum Chemical Investigation
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Mechanism of the Diels−Alder Reaction Studied with the United Reaction Valley Approach: Mechanistic Differences between Symmetry-Allowed and Symmetry-Forbidden Reactions
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On the Mechanism of Hydrogen Transfer in the HSCH(O) ⇌ (S)CHOH and HSNO ⇌ SNOH Reactions
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Finding the Transition State of Quasi-Barrierless Reactions by a Growing String Method for Newton Trajectories: Application to the Dissociation of Methylenecyclopropene and Cyclopropane
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Unified Reaction Valley Approach Mechanism of the Reaction CH3+ H2→ CH4+ H
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The mechanism of the reaction FH + H2C=CH2→H3C–CFH2. Investigation of hidden intermediates with the unified reaction valley approach
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Insights into the mechanisms of chemical reactions. Reaction paths for chemical reactions
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Reaction path Hamiltonian for polyatomic molecules
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On evaluating the reaction path Hamiltonian
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A new perspective on chemical and physical processes: the reaction force
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From Molecular Vibrations to Bonding, Chemical Reactions, and Reaction Mechanism

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FUT8 Catalysis Involves GDP-Fucose–Induced Loop Activation Promoting a Reaction at the S N 1-S N 2 Frontier
inferred← citeshttps://doi.org/10.1021/acsearthspacechem.5c00083openalex-snapshot
Examining Interstellar Ion-Neutral Reactions Using the Unified Reaction Valley Approach: The Case of the CCl+ + CH3CN Reaction
inferred← citeshttps://doi.org/10.1021/ci200207yopenalex-snapshot
Learning to Predict Chemical Reactions
inferred← citeshttps://doi.org/10.1021/cs500326eopenalex-snapshot
Catalytic and Computational Studies of N-Heterocyclic Carbene or Phosphine-Containing Copper(I) Complexes for the Synthesis of 5-Iodo-1,2,3-Triazoles
inferred← citeshttps://doi.org/10.1021/ct300407gopenalex-snapshot
Using Efficient Predictor-Corrector Reaction Path Integrators for Studies Involving Projected Frequencies
inferred← citeshttps://doi.org/10.1021/ct300631sopenalex-snapshot
Energetics and Mechanism of the Hydrogenation of XH n for Group IV to Group VII Elements X
inferred← citeshttps://doi.org/10.1021/ct301021yopenalex-snapshot
Improved Predictor–Corrector Integrators For Evaluating Reaction Path Curvature
inferred← citeshttps://doi.org/10.1021/ja207051bopenalex-snapshot
Dynamics of Carbene Cycloadditions
inferred← citeshttps://doi.org/10.1021/ja208779kopenalex-snapshot
Entropic Intermediates and Hidden Rate-Limiting Steps in Seemingly Concerted Cycloadditions. Observation, Prediction, and Origin of an Isotope Effect on Recrossing
inferred← citeshttps://doi.org/10.1021/jacs.1c11981openalex-snapshot
Computational Evidence for Tunneling and a Hidden Intermediate in the Biosynthesis of Tetrahydrocannabinol
inferred← citeshttps://doi.org/10.1021/jacs.5b04328openalex-snapshot
Mechanism of Oxygen Activation in a Flavin-Dependent Monooxygenase: A Nearly Barrierless Formation of C4a-Hydroperoxyflavin via Proton-Coupled Electron Transfer
inferred← citeshttps://doi.org/10.1021/jacs.5b12920openalex-snapshot
Gold(I)-Catalyzed Allenyl Cope Rearrangement: Evolution from Asynchronicity to Trappable Intermediates Assisted by Stereoelectronic Switching
inferred← citeshttps://doi.org/10.1021/jacs.5b13070openalex-snapshot
Chemoselective Polymerizations from Mixtures of Epoxide, Lactone, Anhydride, and Carbon Dioxide
inferred← citeshttps://doi.org/10.1021/jacs.5c20878openalex-snapshot
Ab Initio Molecular Dynamics Simulations for Organic Chemists─It is About Time!
inferred← citeshttps://doi.org/10.1021/jacs.6b06987openalex-snapshot
Pathways for Arene Oxidation in Non-Heme Diiron Enzymes: Lessons from Computational Studies on Benzoyl Coenzyme A Epoxidase
inferred← citeshttps://doi.org/10.1021/jacs.7b01042openalex-snapshot
Navigating Past a Fork in the Road: Carbocation−π Interactions Can Manipulate Dynamic Behavior of Reactions Facing Post-Transition-State Bifurcations
inferred← citeshttps://doi.org/10.1021/jacs.7b05381openalex-snapshot
Biomimetic Platinum-Promoted Polyene Polycyclizations: Influence of Alkene Substitution and Pre-cyclization Conformations
inferred← citeshttps://doi.org/10.1021/jo401146kopenalex-snapshot
Mechanistic Diversity in Thermal Fragmentation Reactions: A Computational Exploration of CO and CO2 Extrusions from Five-Membered Rings
inferred← citeshttps://doi.org/10.1021/jo500839copenalex-snapshot
Mechanisms of the PtCl2-Catalyzed Intramolecular Cyclization of o-Isopropyl-Substituted Aryl Alkynes for the Synthesis of Indenes and Comparison of Three sp3 C–H Bond Activation Modes
inferred← citeshttps://doi.org/10.1021/jp200106xopenalex-snapshot
Ab Initio Transition State Searching in Complex Systems: Fatty Acid Decarboxylation in Minerals.
inferred← citeshttps://doi.org/10.1021/jz101135yopenalex-snapshot
Reaction Force and Its Link to Diabatic Analysis: A Unifying Approach to Analyzing Chemical Reactions
inferred← citeshttps://doi.org/10.1039/c0ob00252fopenalex-snapshot
A computational analysis of intramolecularity in proton transfer reactions
inferred← citeshttps://doi.org/10.1039/c2cp41064hopenalex-snapshot
The reaction force constant: an indicator of the synchronicity in double proton transfer reactions
inferred← citeshttps://doi.org/10.1039/c3cc46720aopenalex-snapshot
Epoxidation of bromoallenes connects red algae metabolites by an intersecting bromoallene oxide – Favorskii manifold
inferred← citeshttps://doi.org/10.1039/c3cp44197kopenalex-snapshot
The reaction force constant as an indicator of synchronicity/nonsynchronicity in [4+2] cycloaddition processes
inferred← citeshttps://doi.org/10.1039/c3cp54766copenalex-snapshot
Complementarity of reaction force and electron localization function analyses of asynchronicity in bond formation in Diels–Alder reactions
inferred← citeshttps://doi.org/10.1039/c3sc53293copenalex-snapshot
Predicting pathways for terpene formation from first principles – routes to known and new sesquiterpenes
inferred← citeshttps://doi.org/10.1039/c3sc53416bopenalex-snapshot
The Houk–List transition states for organocatalytic mechanisms revisited
inferred← citeshttps://doi.org/10.1039/c4cp05078aopenalex-snapshot
Prediction of enhanced solvent-induced enantioselectivity for a ring opening with a bifurcating reaction path
inferred← citeshttps://doi.org/10.1039/c5cp02236copenalex-snapshot
A unified diabatic description for electron transfer reactions, isomerization reactions, proton transfer reactions, and aromaticity
inferred← citeshttps://doi.org/10.1039/c5ra03367eopenalex-snapshot
Organotin carboxylate catalyst in urethane formation in a polar solvent: an experimental and computational study
inferred← citeshttps://doi.org/10.1039/c6nj02492kopenalex-snapshot
On the synthesis of machine learning and automated reasoning for an artificial synthetic organic chemist
inferred← citeshttps://doi.org/10.1039/c6sc02672aopenalex-snapshot
Theoretical basis for the stabilization of charges by radicals on electrified polymers
inferred← citeshttps://doi.org/10.1039/c7cp06108kopenalex-snapshot
Curly arrows, electron flow, and reaction mechanisms from the perspective of the bonding evolution theory
inferred← citeshttps://doi.org/10.1039/c7nj02708gopenalex-snapshot
Mechanism for the S N Ar reaction of atrazine with endogenous thiols: experimental and theoretical study
inferred← citeshttps://doi.org/10.1039/c7ob00429jopenalex-snapshot
New mechanistic interpretations for nitrone reactivity
inferred← citeshttps://doi.org/10.1039/c7ob02463kopenalex-snapshot
Substituent effects on stereoselectivity of dihalocarbene reactions with cyclohexadiene and on the reactivity of bis-dihalocyclopropanes in electrophilic nitrations en route to pyrimidine N -oxides
inferred← citeshttps://doi.org/10.1039/c8cp02284dopenalex-snapshot
Effect of the exchange–correlation functional on the synchronicity/nonsynchronicity in bond formation in Diels–Alder reactions: a reaction force constant analysis
inferred← citeshttps://doi.org/10.1039/c8gc01797bopenalex-snapshot
Thermal azide–alkene cycloaddition reactions: straightforward multi-gram access to Δ 2 -1,2,3-triazolines in deep eutectic solvents
inferred← citeshttps://doi.org/10.1039/c8ob01007bopenalex-snapshot
The role of proton shuttling mechanisms in solvent-free and catalyst-free acetalization reactions of imines
inferred← citeshttps://doi.org/10.1039/c8sc01016aopenalex-snapshot
Transition-metal-free decarboxylative bromination of aromatic carboxylic acids
inferred← citeshttps://doi.org/10.1039/c8sc03567aopenalex-snapshot
Pushing the limits of concertedness. A waltz of wandering carbocations
inferred← citeshttps://doi.org/10.1039/c9cp01933bopenalex-snapshot
A new way of studying chemical reactions: a hand-in-hand URVA and QTAIM approach
inferred← citeshttps://doi.org/10.1039/d0cc05461eopenalex-snapshot
Reactivity of NHC/diphosphene-coordinated Au( i )-hydride
inferred← citeshttps://doi.org/10.1039/d0ob00600aopenalex-snapshot
Meisenheimer complexes as hidden intermediates in the aza-S N Ar mechanism
inferred← citeshttps://doi.org/10.1039/d1cp02056kopenalex-snapshot
Routes involving no free C 2 in a DFT-computed mechanistic model for the reported room-temperature chemical synthesis of C 2
inferred← citeshttps://doi.org/10.1039/d2cp00700bopenalex-snapshot
Violations to the principle of least motion: the shortest path is not always the fastest
inferred← citeshttps://doi.org/10.1039/d2cp04684aopenalex-snapshot
Hidden intermediate activation: a concept to elucidate the reaction mechanism of the Schmittel cyclization of enyne–allenes
inferred← citeshttps://doi.org/10.1039/d2ob01141gopenalex-snapshot
DFT insights into superelectrophilic activation of α,β-unsaturated nitriles and ketones in superacids
inferred← citeshttps://doi.org/10.1039/d2ob01455fopenalex-snapshot
Cluster halogenation of adamantane and its derivatives with bromine and iodine monochloride
inferred← citeshttps://doi.org/10.1039/d3cc01576aopenalex-snapshot
Reaction mechanism – explored with the unified reaction valley approach
inferred← citeshttps://doi.org/10.1039/d3nj04204aopenalex-snapshot
Rate-enhancing PETase mutations determined through DFT/MM molecular dynamics simulations
inferred← citeshttps://doi.org/10.1039/d4cp01865fopenalex-snapshot
In-depth exploration of catalytic sites on amorphous solid water: I. The astrosynthesis of aminomethanol
inferred← citeshttps://doi.org/10.1039/d4nj02284jopenalex-snapshot
Synthesis, structural peculiarities, and photosensitivity of fluorinated dibenzo-1,2,5,6-tetrathiocines
inferred← citeshttps://doi.org/10.1039/d5sc09023gopenalex-snapshot
Enantioselective cyclization of bromoenynes: mechanistic understanding of gold( i )-catalyzed alkoxycyclizations
inferred← citeshttps://doi.org/10.1039/d6sc05228bopenalex-snapshot
Recovering the causal kinetic–thermodynamic relationship in asynchronous reactions
inferred← citeshttps://doi.org/10.1055/a-2053-9558openalex-snapshot
On the Reaction Mechanism of the Selective C(sp3)–H Functionalization of N-Benzylpiperidines Mediated by TEMPO Oxoammonium Cation
inferred← citeshttps://doi.org/10.1063/1.3514202openalex-snapshot
Steepest descent reaction path integration using a first-order predictor–corrector method
inferred← citeshttps://doi.org/10.1063/1.3593456openalex-snapshot
Integrating steepest-descent reaction pathways for large molecules
inferred← citeshttps://doi.org/10.1063/1.4747339openalex-snapshot
Relating normal vibrational modes to local vibrational modes with the help of an adiabatic connection scheme
inferred← citeshttps://doi.org/10.1063/5.0094567openalex-snapshot
Bonding in nitrile photo-dissociating ruthenium drug candidates—A local vibrational mode study
inferred← citeshttps://doi.org/10.1080/00268976.2010.519730openalex-snapshot
A stunning example for a spontaneous reaction with a complex mechanism: the vinylidene–acetylene cycloaddition reaction
inferred← citeshttps://doi.org/10.1080/00268976.2013.819452openalex-snapshot
Revisiting the seemingly straightforward hydrogen cyanide/hydrogen isocyanide isomerisation
inferred← citeshttps://doi.org/10.1080/00268976.2017.1290840openalex-snapshot
Atmospheric fate of diketones and OH radical–kinetics, reaction force, ETS-NOCV analysis
inferred← citeshttps://doi.org/10.1080/00268976.2017.1382735openalex-snapshot
Gold(I)-assisted catalysis – a comprehensive view on the [3,3]-sigmatropic rearrangement of allyl acetate
inferred← citeshttps://doi.org/10.1080/00268976.2018.1519200openalex-snapshot
Non-adiabatic dynamics of ring opening in cyclohexa-1,3-diene described by an ensemble density-functional theory method
inferred← citeshttps://doi.org/10.1080/00268976.2018.1530464openalex-snapshot
New mechanistic insights into the Claisen rearrangement of chorismate – a Unified Reaction Valley Approach study
inferred← citeshttps://doi.org/10.1080/00268976.2018.1542168openalex-snapshot
A bonding evolution theory study on the catalytic Noyori hydrogenation reaction
inferred← citeshttps://doi.org/10.1103/physreve.102.062203openalex-snapshot
Phase space structure and escape time dynamics in a Van der Waals model for exothermic reactions
inferred← citeshttps://doi.org/10.1142/s2737416521400032openalex-snapshot
A Closer Look at the Isomerization of 5-Androstene-3,17-Dione to 4-Androstene-3,17-Dione in Ketosteroid Isomerase
inferred← citeshttps://doi.org/10.1515/pac-2017-0104openalex-snapshot
Post-transition state bifurcations gain momentum – current state of the field
inferred← citeshttps://doi.org/10.19142/rpq.v6i11.152openalex-snapshot
Verification and Quantification of the Hammond-Leffler Postulate
inferred← citeshttps://doi.org/10.2139/ssrn.5261118openalex-snapshot
The Reaction between Β-Nitrostyrene and Trimethylsilyl Cyanide; a Combined Experimental and Dft Mechanistic Study
inferred← citeshttps://doi.org/10.2174/138527210793563233openalex-snapshot
From Molecular Vibrations to Bonding, Chemical Reactions, and Reaction Mechanism
inferred← citeshttps://doi.org/10.26434/chemrxiv-2022-lj2g5openalex-snapshot
Monitoring Evolution of Atoms and Bonds on a Reaction Path by the Reaction Fragility Method
inferred← citeshttps://doi.org/10.3390/catal10060691openalex-snapshot
Exploring the Mechanism of Catalysis with the Unified Reaction Valley Approach (URVA)—A Review
inferred← citeshttps://doi.org/10.3390/catal12040415openalex-snapshot
BF3–Catalyzed Diels–Alder Reaction between Butadiene and Methyl Acrylate in Aqueous Solution—An URVA and Local Vibrational Mode Study
inferred← citeshttps://doi.org/10.3390/catal12070789openalex-snapshot
Mechanistic Details of the Sharpless Epoxidation of Allylic Alcohols—A Combined URVA and Local Mode Study
inferred← citeshttps://doi.org/10.3390/inorganics10120234openalex-snapshot
URVA and Local Mode Analysis of an Iridium Pincer Complex Efficiently Catalyzing the Hydrogenation of Carbon Dioxide
inferred← citeshttps://doi.org/10.3390/inorganics7040047openalex-snapshot
A Continuum from Halogen Bonds to Covalent Bonds: Where Do λ3 Iodanes Fit?
inferred← citeshttps://doi.org/10.3762/bjoc.12.41openalex-snapshot
Dynamic behavior of rearranging carbocations – implications for terpene biosynthesis
inferred← citeshttps://doi.org/10.59350/9rwt5-prf30openalex-snapshot
Experimental evidence for "hidden intermediates"? Epoxidation of ethene by peracid.
inferred← citeshttps://doi.org/10.59350/fdy9j-9fp48openalex-snapshot
Experimental evidence for "hidden intermediates"? Epoxidation of ethene by peracid.
inferred← citeshttps://doi.org/10.59350/pe6mt-eeh56openalex-snapshot
Mechanism of the Boekelheide rearrangement
inferred← citeshttps://doi.org/10.59350/qxf4x-yha32openalex-snapshot
Mechanism of the Boekelheide rearrangement
inferred← citeshttps://doi.org/10.70675/11041c6azc3c6z4f7dz9002zfa7f6498508bopenalex-snapshot
Nouvelle méthode pour la synthèse d'acides N-aryloxamiques et applications
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