Effects of multidimensional tunneling in the kinetics of hydrogen abstraction reactions of O (3P) with CH3OCHO
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.25211
Abstract: Quantum tunneling paths are important in reactions when there is a significant component of hydrogenic motion along the potential energy surface. In this study, variational transition state with multidimensional tunneling corrections are employed in the… read more here.
Keywords: tunneling kinetics; effects multidimensional; kcal mol; hydrogen abstraction ... See more keywords
Theoretical study of hydrogen abstraction by small radicals from cyclohexane-carbonyl-hydroperoxide
Sign Up to like & getrecommendations! Published in 2019 at "Theoretical Chemistry Accounts"
DOI: 10.1007/s00214-019-2426-1
Abstract: AbstractHydrogen abstraction from carbonyl-hydroperoxide is a new reaction class in the low-temperature oxidation of hydrocarbons. In this work, a comprehensive study to the kinetics for the hydrogen abstraction from cyclohexane-carbonyl-hydroperoxide (CCHP) is investigated using the… read more here.
Keywords: cyclohexane carbonyl; hydrogen abstraction; study; abstraction ... See more keywords
Hydrogen abstraction of methanimine by X12N12 (X = B, Al) nanoclusters: a DFT study
Sign Up to like & getrecommendations! Published in 2019 at "Structural Chemistry"
DOI: 10.1007/s11224-019-01424-8
Abstract: In this work, dissociative adsorption of methanimine (CH2NH) on the surface of B12N12 and Al12N12 nanoclusters is studied at wB97XD/6-31G(d) computational level. The results indicate that the CH2NH molecule is adsorbed on the surface of… read more here.
Keywords: abstraction methanimine; methanimine; hydrogen; methanimine x12n12 ... See more keywords
Utilization of generalized energy-based fragmentation method on the study of hydrogen abstraction reactions of large methyl esters
Sign Up to like & getrecommendations! Published in 2018 at "Combustion and Flame"
DOI: 10.1016/j.combustflame.2017.12.021
Abstract: Abstract Accurate reaction energies and barrier heights are essential for the construction of reliable combustion kinetics models of various fuels. Nevertheless, the computational cost for electronic energy calculations using high-level ab initio methods increases dramatically… read more here.
Keywords: abstraction reactions; energy; chemistry; hydrogen abstraction ... See more keywords
Hydrogen-abstraction ratios: A systematic iPEPICO spectroscopic investigation in laminar flames
Sign Up to like & getrecommendations! Published in 2018 at "Combustion and Flame"
DOI: 10.1016/j.combustflame.2017.12.025
Abstract: Abstract The radicals produced by hydrogen abstraction in the initial fuel decomposition step are essential in combustion kinetics, but their experimental detection is very challenging. Imaging photoelectron photoion coincidence spectroscopy enables the detection and identification… read more here.
Keywords: isomeric radicals; hydrogen abstraction; investigation; abstraction ... See more keywords
Rate rules for hydrogen abstraction reaction kinetics of alkenes from allylic sites by HO2 radical
Sign Up to like & getrecommendations! Published in 2020 at "Computational and Theoretical Chemistry"
DOI: 10.1016/j.comptc.2020.112795
Abstract: Abstract Hydrogen abstraction reaction from allylic sites by HO2 radical is important in the ignition chemistry of alkenes. A systematic study with a series of C4-C7 alkenes as reactants is performed in present work to… read more here.
Keywords: chemistry; hydrogen abstraction; rate rules; abstraction reaction ... See more keywords
Mechanistic elucidation of the origins of the hydrogen-abstraction reactivity of hydroxyimide organocatalysts and its application in catalyst design
Sign Up to like & getrecommendations! Published in 2017 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2017.06.054
Abstract: Abstract The mechanistic origin of the hydrogen-abstraction reactivity of hydroxyimide organocatalysts in three types has been theoretically explored by intrinsic reaction coordinate and distortion/interaction model. All these H-abstraction processes can be divided into two parts:… read more here.
Keywords: hydrogen abstraction; reactivity hydroxyimide; abstraction; abstraction reactivity ... See more keywords
Oxidation of lower alkenes by α-oxygen (FeIII–O•−)α on the FeZSM-5 surface: The epoxidation or the allylic oxidation?
Sign Up to like & getrecommendations! Published in 2017 at "Molecular Catalysis"
DOI: 10.1016/j.mcat.2017.09.017
Abstract: Abstract Reactions of anion-radical α-oxygen (FeIII–O•−)α with propylene and 1-butene on sodium-modified FeZSM-5 zeolites were studied in the temperature range from −60 to 25 °C. Products were extracted from the zeolite surface and identified. It was… read more here.
Keywords: oxidation; surface; hydrogen abstraction; formation ... See more keywords
Hydrogen abstraction from methane on cristobalite supported W and Mn oxo complexes: A DFT study
Sign Up to like & getrecommendations! Published in 2018 at "Molecular Catalysis"
DOI: 10.1016/j.mcat.2017.11.039
Abstract: Abstract The oxidative coupling of methane using the MnNaW/SiO 2 catalyst was considered for the W-Mn two-metal-site model on the (111) surface of α-cristobalite by DFT means in the cluster approximation. The crucial step of… read more here.
Keywords: methane; cristobalite; hydrogen abstraction; abstraction methane ... See more keywords
Hydrogen-Donor-Controlled Polybrominated Dibenzofuran (PBDF) Formation from Polybrominated Diphenyl Ether (PBDE) Photolysis in Solutions: Competition Mechanisms of Radical-Based Cyclization and Hydrogen Abstraction Reactions.
Sign Up to like & getrecommendations! Published in 2023 at "Environmental science & technology"
DOI: 10.1021/acs.est.2c08003
Abstract: Polybrominated dibenzofurans (PBDFs) are characteristic dioxin-like products of polybrominated diphenyl ether (PBDE) photolysis. In this study, competition mechanisms of radical-based cyclization and hydrogen abstraction reactions are proposed in PBDF formation. Commonly, the ortho C-Br bond… read more here.
Keywords: cyclization; pbdf formation; hydrogen; hydrogen abstraction ... See more keywords
Synthesis of Molybdenum Imido 2-Adamantylidene Complexes through α Hydrogen Abstraction
Sign Up to like & getrecommendations! Published in 2020 at "Organometallics"
DOI: 10.1021/acs.organomet.0c00244
Abstract: Addition of 2-adamantylMgBr in diethyl ether to Mo(NAr)2(Cl)2(DME) (Ar = 2,6-i-Pr2C6H3) gave Mo(NAr)2(2-Ad)2 (2-Ad = 2-adamantyl, DME = 1,2-dimethoxyethane), from which Mo(NAr)(Adene)(OTf)2(DME) (1... read more here.
Keywords: complexes hydrogen; imido adamantylidene; adamantylidene complexes; synthesis molybdenum ... See more keywords