Reaction mechanism and kinetics of the degradation of terbacil initiated by OH radical – A theoretical study
Sign Up to like & getrecommendations! Published in 2018 at "Chemical Physics"
DOI: 10.1016/j.chemphys.2017.12.013
Abstract: Abstract The reaction of terbacil with OH radical is studied by using electronic structure calculations. The reaction of terbacil with OH radical is found to proceed by H-atom abstraction, Cl-atom abstraction and OH addition reactions.… read more here.
Keywords: atom abstraction; terbacil; study; reaction ... See more keywords
Structures, energetics, and kinetics of H-atom abstraction from methyl propionate by molecular oxygen: Ab initio and DFT investigations
Sign Up to like & getrecommendations! Published in 2020 at "Computational and Theoretical Chemistry"
DOI: 10.1016/j.comptc.2020.113119
Abstract: Abstract Initial degradation of methyl propionate (MePr) through its reaction with triplet molecular ( 3 ∑ g - ) O2 was investigated using density functional theory (DFT) and ab initio CBS-QB3 calculations over temperature range… read more here.
Keywords: abstraction; dft; atom abstraction; methyl propionate ... See more keywords
Hydrogen Atom Abstraction from an OsII(NH3)2 Complex Generates an OsIV(NH2)2 Complex: Experimental and Computational Analysis of the N-H Bond Dissociation Free Energies and Reactivity.
Sign Up to like & getrecommendations! Published in 2022 at "Inorganic chemistry"
DOI: 10.1021/acs.inorgchem.2c00708
Abstract: Double hydrogen atom abstraction from (TMP)OsII(NH3)2 (TMP = tetramesitylporphyrin) with phenoxyl or nitroxyl radicals leads to (TMP)OsIV(NH2)2. This unusual bis(amide) complex is diamagnetic and displays an N-H resonance at 12.0 ppm in its 1H NMR… read more here.
Keywords: atom abstraction; hydrogen atom; osii nh3; tmp osiv ... See more keywords
Weakening the N-H Bonds of NH3 Ligands: Triple Hydrogen-Atom Abstraction to Form a Chromium(V) Nitride.
Sign Up to like & getrecommendations! Published in 2022 at "Inorganic chemistry"
DOI: 10.1021/acs.inorgchem.2c01115
Abstract: Weakening and cleaving N-H bonds is crucial for improving molecular ammonia (NH3) oxidation catalysts. We report the synthesis and H-atom-abstraction reaction of bis(ammonia)chromium porphyrin complexes Cr(TPP)(NH3)2 and Cr(TMP)(NH3)2 (TPP = 5,10,15,20-tetraphenyl-meso-porphyrin and TMP = 5,10,15,20-tetramesityl-meso-porphyrin)… read more here.
Keywords: atom abstraction; weakening bonds; bonds nh3; nh3 ligands ... See more keywords
H-Atom Abstraction Reactivity through the Lens of Asynchronicity and Frustration with Their Counteracting Effects on Barriers.
Sign Up to like & getrecommendations! Published in 2022 at "Inorganic chemistry"
DOI: 10.1021/acs.inorgchem.2c03269
Abstract: Hydrogen atom abstraction (HAA) is central to life, and its importance in synthetic chemistry continues to grow. Enzymes rely on HAA to trigger life-sustaining reaction cascades, and greener synthetic routes are attainable by in situ… read more here.
Keywords: atom abstraction; frustration; chemistry; reactivity ... See more keywords
A Thioether-Ligated Cupric Superoxide Model with Hydrogen Atom Abstraction Reactivity.
Sign Up to like & getrecommendations! Published in 2021 at "Journal of the American Chemical Society"
DOI: 10.1021/jacs.1c00260
Abstract: The central role of cupric superoxide intermediates proposed in hormone and neurotransmitter biosynthesis by noncoupled binuclear copper monooxygenases like dopamine-β-monooxygenase has drawn significant attention to the unusual methionine ligation of the CuM ("CuB") active site… read more here.
Keywords: atom abstraction; hydrogen atom; cupric superoxide; reactivity ... See more keywords
Hydrogen Atom Abstraction Thermodynamics of a μ-1,2-Superoxo Dicopper(II) Complex.
Sign Up to like & getrecommendations! Published in 2017 at "Journal of the American Chemical Society"
DOI: 10.1021/jacs.7b05722
Abstract: Pyrazolate-based μ-1,2-peroxo dicopper(II) complex 1 undergoes clean 1e- oxidation at low potential (-0.59 V vs Fc/Fc+) to yield the rather stable μ-1,2-superoxo dicopper(II) complex 3, which was characterized by spectroscopic methods (ν̃(O-O) = 1070 cm-1,… read more here.
Keywords: dicopper; atom abstraction; thermodynamics; superoxo dicopper ... See more keywords
Mechanistic Characterization of (Xantphos)Ni(I)-Mediated Alkyl Bromide Activation: Oxidative Addition, Electron Transfer, or Halogen-Atom Abstraction.
Sign Up to like & getrecommendations! Published in 2019 at "Journal of the American Chemical Society"
DOI: 10.1021/jacs.8b13499
Abstract: Ni(I)-mediated single-electron oxidative activation of alkyl halides has been extensively proposed as a key step in Ni-catalyzed cross-coupling reactions to generate radical intermediates. There are four mechanisms through which this step could take place: oxidative… read more here.
Keywords: atom abstraction; mediated alkyl; electron transfer; halogen atom ... See more keywords
Theoretical Study of an Undisclosed Reaction Class: Direct H-Atom Abstraction from Allylic Radicals by Molecular Oxygen
Sign Up to like & getrecommendations! Published in 2021 at "Energies"
DOI: 10.3390/en14102916
Abstract: The 1-methylallyl (C4H71-3) allylic radical is an important intermediate species in oxidation of linear C4 unsaturated hydrocarbons (1-butene, 2-butene, and 1,3-butadiene). This study reports the first high-level quantum chemical calculations for an undisclosed reaction class… read more here.
Keywords: atom abstraction; rate; undisclosed reaction; allylic radicals ... See more keywords