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Molecular modeling of the kinetic isotope effect for the [1,5]-sigmatropic rearrangement of cis-1,3-pentadiene

https://doi.org/10.1021/ja00059a041
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Hybrid density functional theory with a specific reaction parameter: hydrogen abstraction reaction of trifluoromethane by the hydroxyl radical
inferred← citeshttps://doi.org/10.1007/s00214-007-0260-3openalex-snapshot
On the kinetic mechanism of reactions of hydroxyl radical with CHF2CH3 − n F n (n = 1–3)
inferred← citeshttps://doi.org/10.1007/s00214-007-0387-2openalex-snapshot
Theoretical studies on the reactions of hydroxyl radicals with trimethylsilane and tetramethylsilane
inferred← citeshttps://doi.org/10.1007/s00214-007-0402-7openalex-snapshot
Theoretical studies on the reactions of acetone with chlorine atom and methyl radical
inferred← citeshttps://doi.org/10.1007/s00214-008-0443-6openalex-snapshot
Theoretical study of the reaction of ethynyl radical with acetonitrile
inferred← citeshttps://doi.org/10.1007/s00214-008-0467-yopenalex-snapshot
On the mechanism of the OH initiated oxidation of acetylene in the presence of O2 and NO x
inferred← citeshttps://doi.org/10.1007/s00214-008-0490-zopenalex-snapshot
Theoretical studies on the reactions OH + CH3COCCl2 X (X = F, Cl, Br)
inferred← citeshttps://doi.org/10.1007/s00214-009-0581-5openalex-snapshot
Hydrogen abstraction from CF3CF2CFH2 and CF3CFHCF2H by OH radicals and Cl atoms: theoretical enthalpies and rate constants
inferred← citeshttps://doi.org/10.1007/s00214-009-0587-zopenalex-snapshot
Mechanistic and dual-level direct dynamics studies on the reaction Cl + CH2FCl
inferred← citeshttps://doi.org/10.1007/s00214-009-0664-3openalex-snapshot
Dual-level direct dynamics studies on the reactions of tetramethylsilane with chlorine and bromine atoms
inferred← citeshttps://doi.org/10.1007/s00214-010-0746-2openalex-snapshot
Theoretical studies of the reactions of Cl atoms with CF3CH2OCH n F(3−n) (n = 1, 2, 3)
inferred← citeshttps://doi.org/10.1007/s00214-010-0776-9openalex-snapshot
Kinetics and dynamics study of the H + CCl4 → HCl(v′, j′) + CCl3 reaction
inferred← citeshttps://doi.org/10.1007/s00214-010-0813-8openalex-snapshot
Dual-level direct dynamics studies on the hydrogen abstraction reactions of fluorine atoms with CF3CH2X(X=F, Cl)
inferred← citeshttps://doi.org/10.1007/s00214-010-0848-xopenalex-snapshot
Theoretical studies and rate constants calculation for the reactions of acetone with fluorine and bromine atoms
inferred← citeshttps://doi.org/10.1007/s00214-011-0892-1openalex-snapshot
Hydrogen abstraction reactions of OH radicals with CF2ClCClXH (X = F, Cl) and CFCl2CClXH (X = F, Cl): a mechanistic and kinetic study
inferred← citeshttps://doi.org/10.1007/s00214-011-0998-5openalex-snapshot
Theoretical study on the reactions of trimethylsilane with chlorine and bromine atoms
inferred← citeshttps://doi.org/10.1007/s00214-012-1119-9openalex-snapshot
Theoretical study for the CH3OCF2CF2OCHO + Cl reaction
inferred← citeshttps://doi.org/10.1007/s00214-012-1321-9openalex-snapshot
Mechanisms and kinetics of hydrogen abstraction of methylhydrazine and deuterated methylhydrazine with H/D atoms
inferred← citeshttps://doi.org/10.1007/s00214-013-1341-0openalex-snapshot
The catalytic mechanism of intramolecular alkylation of α-diimine by rare earth complexes: a DFT study
inferred← citeshttps://doi.org/10.1007/s00214-013-1382-4openalex-snapshot
Depletion of atmospheric ozone by nitrogen dioxide: a bifurcated reaction pathway
inferred← citeshttps://doi.org/10.1007/s00214-015-1626-6openalex-snapshot
Theoretical study on the degradation mechanism of carbamate pesticides with OH radicals
inferred← citeshttps://doi.org/10.1007/s00214-015-1699-2openalex-snapshot
Direct dynamics study on hydrogen abstraction reaction of morpholine with hydroxyl radical
inferred← citeshttps://doi.org/10.1007/s00214-016-1871-3openalex-snapshot
Theoretical study on the reaction mechanism of 2,4-D butyl ester with OH radical
inferred← citeshttps://doi.org/10.1007/s00214-016-1908-7openalex-snapshot
Mechanism and kinetic study on the degradation of unsaturated esters initiated by OH radical
inferred← citeshttps://doi.org/10.1007/s00214-016-2044-0openalex-snapshot
Theoretical investigation on the decomposition reaction mechanisms and kinetics of methyl vinyl ether initialized by OH radical
inferred← citeshttps://doi.org/10.1007/s00214-017-2093-zopenalex-snapshot
Theoretical study on the reaction mechanism of carbaryl with NO3 radical
inferred← citeshttps://doi.org/10.1007/s00214-017-2163-2openalex-snapshot
Direct dynamics calculations of multiple proton transfer through hydrogen-bonded wire and the role of micro-solvation in ClONO2 + H2O → HNO3 + HOCl reactions
inferred← citeshttps://doi.org/10.1007/s00214-018-2276-2openalex-snapshot
A theoretical study of the reaction mechanism and rate constant of C4H ( $$ {{\tilde{\text{X}}}}^{2} {\varSigma^{ + }} $$ X ~ 2 Σ + ) + C2H6
inferred← citeshttps://doi.org/10.1007/s00214-019-2516-0openalex-snapshot
Computational investigation on the reaction of dimethyl ether with nitric dioxide. II. Detailed chemical kinetic modeling
inferred← citeshttps://doi.org/10.1007/s00214-021-02833-xopenalex-snapshot
Kinetic insights into ethynyl radical with isobutane and neopentane
inferred← citeshttps://doi.org/10.1007/s00214-022-02938-xopenalex-snapshot
Computational investigation on mechanisms and kinetics of gas-phase reactions of 4-hydroxy-2-pentanone (4H2P) with hydroxyl radicals and subsequent reactions of CH3C(O)CH2C·(OH)CH3 radical
inferred← citeshttps://doi.org/10.1007/s00214-023-03012-wopenalex-snapshot
New computational tools for chemical kinetics: the Cathedral Package
inferred← citeshttps://doi.org/10.1007/s00214-024-03104-1openalex-snapshot
Formation of alkoxymethyl hydroperoxides and alkyl formates from simplest Criegee intermediate (CH2OO) + ROH (R=CH3, CH3CH2, and (CH3)2CH) reaction systems
inferred← citeshttps://doi.org/10.1007/s00775-003-0498-8openalex-snapshot
Phenomenological and molecular models of biological proton transfers
inferred← citeshttps://doi.org/10.1007/s00775-017-1441-8openalex-snapshot
VTST/MT studies of the catalytic mechanism of C–H activation by transition metal complexes with [Cu2(μ-O2)], [Fe2(μ-O2)] and Fe(IV)–O cores based on DFT potential energy surfaces
inferred← citeshttps://doi.org/10.1007/s00894-005-0017-7openalex-snapshot
The reaction of the aminoboranylidene-iminoborane isomerization: a CASSCF direct dynamics study
inferred← citeshttps://doi.org/10.1007/s00894-007-0235-2openalex-snapshot
Hybrid density functional theory with a specific reaction parameter: hydrogen abstraction reaction of difluoromethane by the hydroxyl radical
inferred← citeshttps://doi.org/10.1007/s00894-008-0290-3openalex-snapshot
The mechanism and kinetics of decomposition of 5-aminotetrazole
inferred← citeshttps://doi.org/10.1007/s00894-008-0374-0openalex-snapshot
Theoretical studies on the tautomerism and intramolecular hydrogen shifts of 5-Amino-tetrazole in the gas phase
inferred← citeshttps://doi.org/10.1007/s00894-012-1616-8openalex-snapshot
Direct ab initio study on the rate constants of radical C2(A3Πu) + C3H8 reaction
inferred← citeshttps://doi.org/10.1007/s00894-012-1704-9openalex-snapshot
Theoretical study and rate constant calculations for the reactions of SiHX3 with CF3 and CH3 radicals (X = F, Cl)
inferred← citeshttps://doi.org/10.1007/s00894-013-1960-3openalex-snapshot
Direct dynamics simulations of the hydrogen abstraction reaction Cl + CF3CF2CH2OH
inferred← citeshttps://doi.org/10.1007/s00894-014-2288-3openalex-snapshot
Theoretical study on the reaction mechanism of carbaryl with OH radicals
inferred← citeshttps://doi.org/10.1007/s00894-014-2419-xopenalex-snapshot
Theoretical investigation of the mechanisms and dynamics of the reaction CHF2OCF2CHFCl+Cl
inferred← citeshttps://doi.org/10.1007/s00894-014-2449-4openalex-snapshot
Thermochemical and kinetics studies of the CH3SH+S (3P) hydrogen abstraction and insertion reactions
inferred← citeshttps://doi.org/10.1007/s00894-014-2457-4openalex-snapshot
Theoretical study on the tautomerization of 1,5-diaminotetrazole (DAT)
inferred← citeshttps://doi.org/10.1007/s00894-014-2519-7openalex-snapshot
Theoretical study on the reaction mechanism of chlordimeform with OH radicals
inferred← citeshttps://doi.org/10.1007/s00894-015-2749-3openalex-snapshot
Hydrogen abstraction mechanisms and reaction rates of toluene+NO3
inferred← citeshttps://doi.org/10.1007/s00894-021-04872-4openalex-snapshot
The influence of the environment in chemical reactivity: the HCOOH formation from the H2O + CO reaction
inferred← citeshttps://doi.org/10.1007/s00894-024-06241-3openalex-snapshot
Elementary reactions for glycine production in hot and dense interstellar media from $$\text {CH}_{3}\text {COOH}$$, HCOOH, and $$\text {NH}_{2}\text {CH}$$
inferred← citeshttps://doi.org/10.1007/s00894-025-06325-8openalex-snapshot
Investigation of product formation in the H + H2C = C = CH reaction: a comparison of experimental and theoretical kinetics
inferred← citeshttps://doi.org/10.1007/s00894-025-06406-8openalex-snapshot
Mechanism and kinetics of the reaction of atomic hydrogen with allene
inferred← citeshttps://doi.org/10.1007/s00894-026-06629-3openalex-snapshot
Mechanistic and Kinetic Insights into the Gas-Phase Reaction of p-Toluidine with Amino Radicals: A High-Level Theoretical Study
inferred← citeshttps://doi.org/10.1007/s10874-011-9182-5openalex-snapshot
Reactions of chlorine atoms and hydroxyl radicals with trichloroethanol: a mechanistic and kinetic study
inferred← citeshttps://doi.org/10.1007/s11144-009-5502-zopenalex-snapshot
Thermochemistry data from kinetics results: A test of quality of the potential energy surface
inferred← citeshttps://doi.org/10.1007/s11224-012-0182-0openalex-snapshot
Systematic kinetic study of H2 release from the dimer of lithium amidoborane (LiNH2BH3)2
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