Results 11 to 20 of about 1,088 (243)

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
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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
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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
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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
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Selective deuteration as a tool for resolving autoxidation mechanisms in α-pinene ozonolysis [PDF]

Atmospheric Chemistry and Physics, 2023
Highly oxygenated organic molecules (HOMs) from α-pinene ozonolysis have been shown to be significant contributors to secondary organic aerosol (SOA), yet our mechanistic understanding of how the peroxy-radical-driven autoxidation leads to their ...
M. Meder, O. Peräkylä, J. G. Varelas, J. Luo, R. Cai, Y. Zhang, Y. Zhang, T. Kurtén, T. Kurtén, M. Riva, M. Rissanen, M. Rissanen, F. M. Geiger, R. J. Thomson, M. Ehn   +14 more
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Part 2. Mechanistic aspects of the reduction of S-alkyl-thionocarbonates in the presence of triethylborane and air

Beilstein Journal of Organic Chemistry, 2007
Experiments conducted with deuterated compounds demonstrated that during the reduction of S-alkylxanthates with triethylborane, the hydrogen atom transferred has several competing origins.
Florent Allais, Jean Boivin, Van Tai Nguyen   +2 more
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Acceptorless cross-dehydrogenative coupling for C(sp3)-H heteroarylation mediated by a heterogeneous GaN/ketone photocatalyst/photosensitizer system

Communications Chemistry, 2023
Alkanes are naturally abundant chemical building blocks that contain plentiful C(sp 3)-H bonds. While inert, the activation of C(sp 3)-H via hydrogen atom abstraction (HAT) stages an appealing approach to generate alkyl radicals.
Hyotaik Kang, Lida Tan, Jing-Tan Han, Chia-Yu Huang, Hui Su, Aleksei Kavun, Chao-Jun Li   +6 more
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An Ab Initio RRKM-Based Master Equation Study for Kinetics of OH-Initiated Oxidation of 2-Methyltetrahydrofuran and Its Implications in Kinetic Modeling

Energies, 2023
Cyclic ethers (CEs) can be promising future biofuel candidates. Most CEs possess physico-chemical and combustion indicators comparable to conventional fuels, making them suitable for internal combustion engines. This work computationally investigates the
Tam V.-T. Mai, Thanh Q. Bui, Nguyen Thi Ai Nhung, Phan Tu Quy, Krishna Prasad Shrestha, Fabian Mauss, Binod Raj Giri, Lam K. Huynh   +7 more
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Oxidation of norbornadiene: Theoretical investigation on H-atom abstraction and related radical decomposition reactions

Propulsion and Power Research, 2023
The chemical kinetics of hydrogen atom (H-atom) abstraction reactions from norbornadiene (NBD) by five radicals (H, O(3P), OH, CH3, and HO2), and the unimolecular reactions of three NBD derived radicals, were studied through high-level ab-initio ...
Jintao Chen, Mingxia Liu, Yuxiang Zhu, Kairu Jin, Zhenyu Tian, Lijun Yang, Chong-Wen Zhou   +6 more
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Combined Multistate and Kohn-Sham Density Functional Theory Studies of the Elusive Mechanism of N-Dealkylation of N,N-Dimethylanilines Mediated by the Biomimetic Nonheme Oxidant FeIV(O)(N4Py)(ClO4)2

Frontiers in Chemistry, 2018
The oxidative C-H bond activation mediated by heme and nonheme enzymes and related biomimetics is one of the most interesting processes in bioinorganic and oxidative chemistry.
Lili Yang, Xin Chen, Zexing Qu, Jiali Gao, Jiali Gao   +4 more
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