Results 31 to 40 of about 188,936 (339)

Hydrogen Abstraction by Chlorine Atom from Amino Acids: Remarkable Influence of Polar Effects on Regioselectivity [PDF]

, 2016
Quantum chemistry computations have been used to investigate hydrogen-atom abstraction by chlorine atom from protonated and N-acetylated amino acids.
Bacskay, George B., Chan, Bun, Easton, Christopher, Ivanic, Sandra A., O'Rielly, Robert J., Radom, Leo, Taylor, Mark S.   +6 more
core   +1 more source

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
doaj   +1 more source

Mechanistic insights and atmospheric implications of the degradation reaction of 3-methoxy-1-propanol by reaction with hydroxyl radicals and identification of the end products in the presence of O₂/NO. [PDF]

Sci Rep
The study investigated the degradation of 3-methoxy-1-propanol (3M1P) by OH• using the M06-2X/6-311++G(d, p) level, with CCSD(T) single-point corrections. We focused on hydrogen atom abstraction from various alkyl groups within the molecule.
Shiroudi A, Kurtén T, Czub J.
europepmc   +2 more sources

mechanistic promiscuity in hydrogen atom abstraction reactions [PDF]

, 2016
In addition to oxometal [Mn+[double bond, length as m-dash]O] and imidometal [Mn+[double bond, length as m-dash]NR] units, transient metal–iodosylarene [M(n−2)+–O[double bond, length as m-dash]IPh] and metal–iminoiodane [M(n−2)+–N(R)[double bond, length ...
Bill, Eckhard, Chernev, Petko, Chung, Chan Siu, Dau, Holger, Engelmann, Xenia, England, Jason, Kundu, Subrata, Nam, Wonwoo, Ray, Kallol   +8 more
core   +2 more sources

Hydrogen atom versus hydride transfer in cytochrome P450 oxidations: A combined mass spectrometry and computational study [PDF]

, 2018
Biomimetic models of short-lived enzymatic reaction intermediates can give useful insight into the properties and coordination chemistry of transition metal complexes.
Abu-Omar, Asaka, Atanasov, Barman, Bartmess, Becke, Blomberg, Bruijnincx, Cantú Reinhard, Cantú Reinhard, Cantú Reinhard, Cantú Reinhard, Cantú Reinhard, Chiavarino, Chiavarino, Costas, Crestoni, Crestoni, Crestoni, Denisov, Faponle, Franzus, Fukuzumi, Green, Groves, Guengerich, Hay, Hernández-Ortega, Jacobi, Jeong, Ji, Ji, Kadish, Krechkivska, Kumar, Kumar, Kumar, Lanucara, Latifi, Latifi, Latifi, Lee, Li, Li, Lide, Meot-Ner, Meunier, Nam, Nam, Nelson, Ogliaro, Ortiz de Montellano, Ortiz de Montellano, Poulos, Prokop, Quesne, Rittle, Sainna, Saltzman, Shaik, Shaik, Shono, Song, Sono, Su, Tahsini, Timmins, Timmins, Vardhaman, Visser, Visser, Visser, Visser, Visser, Visser, Wang, Watanabe, Xu, Yang   +78 more
core   +2 more sources

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
doaj   +1 more source

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
doaj   +1 more source

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
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

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
doaj