Results 31 to 40 of about 205,731 (373)

Synthesis, structure, and C–H bond activation reaction of an iron(IV) terminal imido complex bearing trifluoromethyl groups

Cell Reports Physical Science, 2021
Summary: Iron terminal imido species featuring electron-withdrawing N-substituents represent an important category of reactive metal-ligand-multiple-bond intermediates in iron-catalyzed reactions.
Qing Liu, Linhong Long, Pengchen Ma, Yingjie Ma, Xuebing Leng, Jie Xiao, Hui Chen, Liang Deng   +7 more
doaj   +1 more source

Ab initio chemical kinetics of Isopropyl acetate oxidation with OH radicals

Green Chemistry Letters and Reviews, 2023
Global reactivity descriptors of isopropyl acetate (IPA) and thermo-kinetic aspects of its oxidation via OH radicals have been studied. Transition state theory (TST) was utilized to estimate the bimolecular rate constants.
Mohamed A. Abdel-Rahman, Mohamed F. Shibl, Abolfazl Shiroudi, Mohamed A. M. Mahmoud   +3 more
doaj   +1 more source

Abstraction of atomic hydrogen by atomic deuterium from an amorphous hydrogenated silicon surface [PDF]

The Journal of Chemical Physics, 2002
We have studied the interactions of atomic deuterium with hydrogenated amorphous silicon (a-Si:H) surfaces using surface-sensitive infrared spectroscopy. We deconvoluted the effects of the abstraction reaction from insertion and etching reactions and determined the activation energy barrier for abstraction of H by D from a-Si:H surfaces.
Eray S. Aydil, Sumit Agarwal, M.C.M. van de Sanden, Akihiro Takano, Dimitrios Maroudas, Dimitrios Maroudas   +5 more
openaire   +2 more sources

Theoretical study of the addition and hydrogen abstraction reactions of the methyl radical with formaldehyde and hydroxymethylene [PDF]

Journal of the Serbian Chemical Society, 2018
The mechanism, thermochemistry and kinetics of the addition and hydrogen-atom abstraction reactions of the methyl radical with formaldehyde and hydroxymethylene were investigated by ab initio calculations.
Nguyen Huu Tho, Nguyen Xuan Sang
doaj   +1 more source

Flavones’ and Flavonols’ Antiradical Structure–Activity Relationship—A Quantum Chemical Study

Antioxidants, 2020
Flavonoids are known for their antiradical capacity, and this ability is strongly structure-dependent. In this research, the activity of flavones and flavonols in a water solvent was studied with the density functional theory methods.
Maciej Spiegel, Tadeusz Andruniów, Zbigniew Sroka   +2 more
doaj   +1 more source

A cross-dehydrogenative C(sp 3)−H heteroarylation via photo-induced catalytic chlorine radical generation

Nature Communications, 2021
Hydrogen atom abstraction from C(sp 3)–H bonds of naturally abundant alkanes for alkyl radical generation represents a promising yet underexplored strategy in the alkylation reaction designs.
Chia-Yu Huang, Jianbin Li, Chao-Jun Li
doaj   +1 more source

DFT studies of solvent effect in hydrogen abstraction reactions from different allyl-type monomers with benzoyl radical

BMC Chemistry, 2023
Inert allyl-type monomers have been widely documented due to reduce degradation chain transfer. Recently, we and others discovered that the [3 + 2] cyclization reaction process by a photo-driven radical reaction, which can accelerate the polymerization ...
Xiaotian Zhao, YaMing Li, Shibo Lin, Chun Liu, Xirui Guo, Xuanhao Li, Lihui He, Xi Chen, Guodong Ye   +8 more
doaj   +1 more source

A chemical understanding for the enhanced hydrogen tunnelling in hydroperoxidation of linoleic acid catalysed by soybean lipoxygenase-1 [PDF]

, 2008
The reaction path of the Interacting-State Model (ISM) is used with the Transition-State Theory (TST) and the semiclassical correction for tunnelling (ISM/scTST) to calculate the rates of H-atom abstraction from C(11) of linoleic acid catalysed by ...
Arnaut, Arnaut, Arnaut, Arnaut, Arnaut, Arnaut, Barroso, Barroso, Blanksby, Carey, Cha, Clark, CRC, Doll, Formosinho, Frauenfelder, Galsstone, Garcia-Viloca, Garrett, Hammes-Schiffer, Hatcher, Hatcher, Johnston, Kariuki, Kitaguchi, Knapp, Kohen, Lehnert, Limbach, Lippincott, Meyer, Olsson, Olsson, Parr, Pauling, Pineda, Pu, Scheiner, Serpa, Serpa, Siebrand, Taylor, Tresadern, Varandas, Wenger, Wilson   +45 more
core   +1 more source

Engineering the catalytic properties of CeO2 catalyst in HCl-assisted propane dehydrogenation by effective doping: A first-principles-based microkinetic simulation

Frontiers in Chemistry, 2023
HCl-assisted propane dehydrogenation (PDH) is an attractive route for propene production with good selectivity. In this study, the doping of CeO2 with different transition metals, including V, Mn, Fe, Co, Ni, Pd, Pt, and Cu, in the presence of HCl was ...
Faheem Jan, Faheem Jan, Min Yang, Min Yang, Nuodan Zhou, Nuodan Zhou, XiaoYing Sun, Bo Li   +7 more
doaj   +1 more source

5 S,15 S-Dihydroperoxyeicosatetraenoic Acid (5,15-diHpETE) as a Lipoxin Intermediate: Reactivity and Kinetics with Human Leukocyte 5-Lipoxygenase, Platelet 12-Lipoxygenase, and Reticulocyte 15-Lipoxygenase-1. [PDF]

, 2018
The reaction of 5 S,15 S-dihydroperoxyeicosatetraenoic acid (5,15-diHpETE) with human 5-lipoxygenase (LOX), human platelet 12-LOX, and human reticulocyte 15-LOX-1 was investigated to determine the reactivity and relative rates of producing lipoxins (LXs).
Freedman, Cody, Green, Abigail R, Holinstat, Michael, Holman, Theodore R, Liu, Benjamin, Tena, Jennyfer, Tourdot, Benjamin E   +6 more
core   +3 more sources