Results 21 to 30 of about 325,202 (292)

DFT investigation of hydrogen atom-abstraction reactions of NHC-boranes by various carbon-centered radicals: barriers and correlation analyses [PDF]

RSC Adv, 2020
Hong-jie Qu, Lang Yuan, Cai-Xin Jia, Haitao Yu, Hui Xu   +4 more
openalex   +3 more sources

Photoinduced Ring Opening of Methyl 1-Aryl-5-oxo-6,7-dihydro-1H,5H-pyrazolo[1,2-a]pyrazole-2-carboxylates in the Presence of Diaryl Disulfides

Molbank, 2023
Among the methods used for the synthesis of functionalized heterocyclic compounds, photochemistry has gained immense popularity due to the reactivity of intermediates in photoinduced reactions.
Nejc Petek, Uroš Grošelj
doaj   +1 more source

Trapping the substrate radical of heme synthase AhbD [PDF]

Frontiers in Chemistry
The heme synthase AhbD catalyzes the last step of the siroheme-dependent heme biosynthesis pathway, which is operative in archaea and sulfate-reducing bacteria.
Lorenz Heidinger, Isabelle Fix, Thorsten Friedrich, Gunhild Layer   +3 more
doaj   +2 more sources

Generation of Diazomethyl Radicals by Hydrogen Atom Abstraction and Their Cycloaddition with Alkenes.

Angewandte Chemie, 2021
A general catalytic methodology for the synthesis of pyrazolines from α -diazo compounds and conjugated alkenes is reported. The direct hydrogen atom transfer (HAT) process of α -diazo compounds promoted by the tert -butylperoxy radical generates ...
Yong‐Liang Su, Kuiyong Dong, Haifeng Zheng, M. Doyle   +3 more
semanticscholar   +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

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

Hydrogen atom abstraction as a synthetic route to a square planar Co^II complex with a redox-active tetradentate PNNP ligand [PDF]

Chem Sci
Justin D. Miller, Mitchell M. Walsh, Kyounghoon Lee, Curtis E. Moore, Christine M. Thomas   +4 more
openalex   +2 more sources

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