Results 41 to 50 of about 188,936 (339)

Low-Temperature Kinetic Isotope Effects in CH3OH+H -> CH2OH+H2 Shed Light on the Deuteration of Methanol in Space [PDF]

J. Phys. Chem. A 2019, 123, 42, 9061, 2020
We calculated reaction rate constants including atom tunneling for the hydrogen abstraction reaction CH3OH+H -> CH2OH+H2 with the instanton method. The potential energy was fitted by a neural network, that was trained to UCCSD(T)-F12/VTZ-F12 data. Bimolecular gas-phase rate constants were calculated using microcanonic instanton theory.
arxiv   +1 more source

Computational study of the reaction between chloroacetone and OH radical [PDF]

, 2013
In this study, the reaction of the chloroacetone with OH radical was studied theoretically using density functional theory (DFT) and transition state theory. The potential energy surface of the reaction was calculated at the CAM-B3LYP/6-311++G(2d,2p) and
Nishikiori, Hiromasa, Tanaka, Nobuaki, Yamagishi, Satoshi   +2 more
core   +2 more sources

From Lattice Gauge Theories to Hydrogen Atoms [PDF]

Physics Letters B 749 (2015) 137-143, 2014
We construct canonical transformations to obtain a complete and most economical realization of the physical Hilbert space ${\cal H}^p$ of pure $SU(2)_{2+1}$ lattice gauge theory in terms of Wigner coupled Hilbert spaces of hydrogen atoms. One hydrogen atom is assigned to every plaquette of the lattice.
arxiv   +1 more source

Photoinduced hydrogen atom abstraction in natural products synthesis [PDF]

, 1992
Organic synthesis is as highly developed, versatile, and interdisciplinary branch of natural science. Modern synthetic methods have been developed to allow us the preparation of complex molecules and new materials with unique properties.
Chen, Li
core   +2 more sources

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
doaj   +1 more source

ATP allosterically activates the human 5-lipoxygenase molecular mechanism of arachidonic acid and 5(S)-hydroperoxy-6(E),8(Z),11(Z),14(Z)-eicosatetraenoic acid. [PDF]

, 2014
5-Lipoxygenase (5-LOX) reacts with arachidonic acid (AA) to first generate 5(S)-hydroperoxy-6(E),8(Z),11(Z),14(Z)-eicosatetraenoic acid [5(S)-HpETE] and then an epoxide from 5(S)-HpETE to form leukotriene A4, from a single polyunsaturated fatty acid ...
Barbour, Shannon R, Hixon, Mark S, Holman, Theodore R, Smyrniotis, Christopher J, Xia, Zexin   +4 more
core   +2 more sources

Catalytic Ammonia Oxidation to Dinitrogen by Hydrogen Atom Abstraction

Angewandte Chemie International Edition, 2019
AbstractCatalysts for the oxidation of NH3 are critical for the utilization of NH3 as a large‐scale energy carrier. Molecular catalysts capable of oxidizing NH3 to N2 are rare. This report describes the use of [Cp*Ru(PtBu2NPh2)(15NH3)][BArF4], (PtBu2NPh2=1,5‐di(phenylaza)‐3,7‐di(tert‐butylphospha)cyclooctane; ArF=3,5‐(CF3)2C6H3), to catalytically ...
Papri Bhattacharya, Zachariah M. Heiden, Geoffrey M. Chambers, Samantha I. Johnson, R. Morris Bullock, Michael T. Mock   +5 more
openaire   +5 more sources

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  

Atomic scissors: a new method of tracking the 5-bromo-2'-deoxyuridine-labeled DNA in situ. [PDF]

PLoS ONE, 2012
A new method of the light microscopy detection of BrdU-labeled DNA in situ is described. It is based on the oxidative attack at the deoxyribose moiety by copper(I) in the presence of oxygen, which leads to the abstraction of hydrogen atom from ...
Anna Ligasová, Dmytro Strunin, Radek Liboska, Ivan Rosenberg, Karel Koberna   +4 more
doaj   +1 more source

Kinetic Monte Carlo Studies of Hydrogen Abstraction from Graphite [PDF]

J. Chem. Phys. 128, 174707 (2008), 2008
We present Monte Carlo simulations on Eley-Rideal abstraction reactions of atomic hydrogen chemisorbed on graphite. The results are obtained via a hybrid approach where energy barriers derived from density functional theory calculations are used as input to Monte Carlo simulations.
arxiv   +1 more source