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Статті в журналах з теми "Hydrogen atom transfers"

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Автор: Grafiati

Опубліковано: 7 липня 2024

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1

Inagaki, Makoto, Kazuhiko Ninomiya, Akihiro Nambu, Takuto Kudo, Kentaro Terada, Akira Sato, Yoshitaka Kawashima, Dai Tomono, and Atsushi Shinohara. "Chemical effect on muonic atom formation through muon transfer reaction in benzene and cyclohexane samples." Radiochimica Acta 109, no. 4 (February 11, 2021): 319–26. http://dx.doi.org/10.1515/ract-2020-0112.

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Abstract To investigate the chemical effect on the muon capture process through a muon transfer reaction from a muonic hydrogen atom, the formation rate of muonic carbon atoms is measured for benzene and cyclohexane molecules in liquid samples. The muon transfer rate to carbon atoms of the benzene molecule is higher than that to the carbon atoms of the cyclohexane molecule. Such a deviation has never been observed among those molecules for gas samples. This may be because the transfers occur from the excited states of muonic hydrogen atoms in the liquid system, whereas in the gas system, all the transfers occur from the 1s (ground) state of muon hydrogen atoms. The muonic hydrogen atoms in the excited states have a larger radius than those in the 1s state and are therefore considered to be affected by the steric hindrance of the molecular structure. This indicates that the excited states of muonic hydrogen atoms contribute significantly to the chemical effects on the muon transfer reaction.

2

Yao, Chengbo, Tobias Dahmen, Andreas Gansäuer, and Jack Norton. "Anti-Markovnikov alcohols via epoxide hydrogenation through cooperative catalysis." Science 364, no. 6442 (May 23, 2019): 764–67. http://dx.doi.org/10.1126/science.aaw3913.

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The opening of epoxides typically requires electrophilic activation, and subsequent nucleophilic (SN2) attack on the less substituted carbon leads to alcohols with Markovnikov regioselectivity. We describe a cooperative catalysis approach to anti-Markovnikov alcohols by combining titanocene-catalyzed epoxide opening with chromium-catalyzed hydrogen activation and radical reduction. The titanocene enforces the anti-Markovnikov regioselectivity by forming the more highly substituted radical. The chromium catalyst sequentially transfers a hydrogen atom, proton, and electron from molecular hydrogen, avoiding a hydride transfer to the undesired site and resulting in 100% atom economy. Each step of the interconnected catalytic cycles was confirmed separately.

3

Salvitti, Chiara, Federico Pepi, Anna Troiani, Marzio Rosi, and Giulia de Petris. "The Peroxymonocarbonate Anion HCO4− as an Effective Oxidant in the Gas Phase: A Mass Spectrometric and Theoretical Study on the Reaction with SO2." Molecules 28, no. 1 (December 23, 2022): 132. http://dx.doi.org/10.3390/molecules28010132.

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The peroxymonocarbonate anion, HCO4−, the covalent adduct between the carbon dioxide and hydrogen peroxide anion, effectively reacts with SO2 in the gas phase following three oxidative routes. Mass spectrometric and electronic structure calculations show that sulphur dioxide is oxidised through a common intermediate to the hydrogen sulphate anion, sulphur trioxide, and sulphur trioxide anion as primary products through formal HO2−, oxygen atom, and oxygen ion transfers. The hydrogen sulphite anion is also formed as a secondary product from the oxygen atom transfer path. The uncommon nucleophilic behaviour of HCO4− is disclosed by the Lewis acidic properties of SO2, an amphiphilic molecule that forms intermediates with characteristic and diagnostic geometries with peroxymonocarbonate.

4

Arnaut, Luis G., Sebastião J. Formosinho, and Monica Barroso. "Tunnelling in low-temperature hydrogen-atom and proton transfers." Journal of Molecular Structure 786, no. 2-3 (April 2006): 207–14. http://dx.doi.org/10.1016/j.molstruc.2005.10.002.

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5

Isborn, Christine, David A. Hrovat, Weston Thatcher Borden, James M. Mayer, and Barry K. Carpenter. "Factors Controlling the Barriers to Degenerate Hydrogen Atom Transfers." Journal of the American Chemical Society 127, no. 16 (April 2005): 5794–95. http://dx.doi.org/10.1021/ja050024b.

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6

Wu, Yingxi, Hongyan Wang, Yuexia Lin, Simin Gao, and Feng Zhang. "Hydrogen-bonded proton transfer in the hydrated adenine–thymine anion." Canadian Journal of Chemistry 91, no. 10 (October 2013): 992–98. http://dx.doi.org/10.1139/cjc-2013-0162.

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The proton transfer processes of microhydrated adenine–thymine anions are studied using density functional theory with the B3LYP method and DZP++ basis set. The microhydration effects on the geometrical structures, adsorption site, and the proton transfer reaction of the adenine–thymine anion are investigated. The site N10 atom of the adenine moiety has a larger proton affinity than the site O24 atom of thymine, which facilitates the proton H26 transfers from the N25 site of thymine to the N10 site of adenine. Therefore, the first single-proton transfer pathway (SPT1) is found for the all of the monohydrated adenine–thymine anions (AN4T)−·H2O, (AN13T)−·H2O, (ATO24)−·H2O, and (ATO28)−·H2O and tetrahydrated adenine–thymine anions (AT)−·4H2O. The proton H9 at the N7 site of adenine is also found to transfer to the O24 site of thymine for (AN4T)−·H2O and (AN13T)−·H2O in the gas phase. The double-proton transferred pathway is found when one water molecule interacts with the O28 atom of thymine. The reactant structures before the proton transfer are more stable than the product structures, and the structural changes mainly occur in thymine. The reaction energies of the microhydrated adenine–thymine anion in the gas phase and in the aqueous environment predict that the proton transfer process of the microhydrated adenine–thymine anion are more favorable in the gas phase than in aqueous solution.

7

Zheng, Jingjing, Yan Zhao, and Donald G. Truhlar. "Thermochemical Kinetics of Hydrogen-Atom Transfers between Methyl, Methane, Ethynyl, Ethyne, and Hydrogen." Journal of Physical Chemistry A 111, no. 21 (May 2007): 4632–42. http://dx.doi.org/10.1021/jp070252n.

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8

Tommos, Cecilia. "Electron, proton and hydrogen–atom transfers in photosynthetic water oxidation." Philosophical Transactions of the Royal Society of London. Series B: Biological Sciences 357, no. 1426 (October 29, 2002): 1383–94. http://dx.doi.org/10.1098/rstb.2002.1135.

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When photosynthetic organisms developed so that they could use water as an electron source to reduce carbon dioxide, the stage was set for efficient proliferation. Algae and plants spread globally and provided the foundation for our atmosphere and for O 2 –based chemistry in biological systems. Light–driven water oxidation is catalysed by photosystem II, the active site of which contains a redox–active tyrosine denoted Y Z , a tetramanganese cluster, calcium and chloride. In 1995, Gerald Babcock and co–workers presented the hypothesis that photosynthetic water oxidation occurs as a metallo–radical catalysed process. In this model, the oxidized tyrosine radical is generated by coupled proton/electron transfer and re–reduced by abstracting hydrogen atoms from substrate water or hydroxide–ligated to the manganese cluster. The proposed function of Y Z requires proton transfer from the tyrosine site upon oxidation. The oxidation mechanism of Y Z in an inhibited and O 2 –evolving photosystem II is discussed. Domino–deprotonation from Y Z to the bulk solution is shown to be consistent with a variety of data obtained on metal–depleted samples. Experimental data that suggest that the oxidation of Y Z in O 2 –evolving samples is coupled to proton transfer in a hydrogen–bonding network are described. Finally, a dielectric–dependent model for the proton release that is associated with the catalytic cycle of photosystem II is discussed.

9

Tantawy, Waled, Ahmed Hashem, Nabil Yousif, and Eman Flefel. "The water–boryl radical as a proton-coupled electron transfer reagent for carbon dioxide, formic acid, and formaldehyde — Theoretical approach." Canadian Journal of Chemistry 91, no. 2 (February 2013): 155–68. http://dx.doi.org/10.1139/cjc-2012-0303.

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The thermochemistry of the hydrogen atom transfer reactions from the H2O–BX2 radical system (X = H, CH3, NH2, OH, F) to carbon dioxide, formic acid, and (or) formaldehyde, which produce hydroxyformyl, dihydroxymethyl, and hydroxymethyl radicals, respectively, were investigated theoretically at ROMP2/6–311+G(3DF,2P)//UB3LYP/6–31G(D) and UG3(MP2)-RAD levels of theory. Surprisingly, in the cases of a strong Lewis acid (X = H, CH3, F), the spin transfer process from the water–boryl radical to the carbonyl compounds was barrier-free and associated with a dramatic reduction in the B–H bond dissociation energy (BDE) relative to that of isolated water–borane complexes. Examining the coordinates of these reactions revealed that the entire hydrogen atom transfer process is governed by the proton-coupled electron transfer (PCET) mechanism. Hence, the elucidated mechanism has been applied in the cases of weak Lewis acids (X = NH2, OH), and the variation in the accompanied activation energy was attributed to the stereoelectronic effect interplaying in CO2 and HCOOH compared with HCHO. We ascribed the overall mechanism as a SA-induced five-center cyclic PCET, in which the proton transfers across the so-called complexation-induced hydrogen bond (CIHB) channel, while the SOMOB–LUMOC=O′ interaction is responsible for the electron migration process. Owing to previous reports that interrelate the hydrogen-bonding and the rate of proton-coupled electron-transfer reactions, we postulated that “the rate of the PCET reaction is expected to be promoted by the covalency of the hydrogen bond, and any factor that enhances this covalency could be considered an activator of the PCET process.” This postulate could be considered a good rationale for the lack of a barrier associated with the hydrogen atom transfer from the water-boryl radical system to the carbonyl compounds. Light has been shed on the water–boryl radical reagent from the thermodynamic perspective.

10

Gillet, Natacha, Bernard Lévy, Vicent Moliner, Isabelle Demachy, and Aurélien de la Lande. "Electron and Hydrogen Atom Transfers in the Hydride Carrier Protein EmoB." Journal of Chemical Theory and Computation 10, no. 11 (October 14, 2014): 5036–46. http://dx.doi.org/10.1021/ct500173y.

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11

Barroso, M�nica, Luis G. Arnaut, and Sebasti�o J. Formosinho. "Absolute Rate Calculations: Atom and Proton Transfers in Hydrogen-Bonded Systems." ChemPhysChem 6, no. 2 (February 11, 2005): 363–71. http://dx.doi.org/10.1002/cphc.200400285.

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12

Audier, Henri-Edouard, Guy Bouchoux, Philippe Mourgues, and Florence Penaud-Berruyer. "Proton and hydrogen atom transfers between ionized enols and neutral aldehydes." Organic Mass Spectrometry 27, no. 4 (April 1992): 439–42. http://dx.doi.org/10.1002/oms.1210270415.

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13

Bím, Daniel, Mauricio Maldonado-Domínguez, Lubomír Rulíšek, and Martin Srnec. "Beyond the classical thermodynamic contributions to hydrogen atom abstraction reactivity." Proceedings of the National Academy of Sciences 115, no. 44 (September 25, 2018): E10287—E10294. http://dx.doi.org/10.1073/pnas.1806399115.

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Hydrogen atom abstraction (HAA) reactions are cornerstones of chemistry. Various (metallo)enzymes performing the HAA catalysis evolved in nature and inspired the rational development of multiple synthetic catalysts. Still, the factors determining their catalytic efficiency are not fully understood. Herein, we define the simple thermodynamic factor η by employing two thermodynamic cycles: one for an oxidant (catalyst), along with its reduced, protonated, and hydrogenated form; and one for the substrate, along with its oxidized, deprotonated, and dehydrogenated form. It is demonstrated that η reflects the propensity of the substrate and catalyst for (a)synchronicity in concerted H+/e− transfers. As such, it significantly contributes to the activation energies of the HAA reactions, in addition to a classical thermodynamic (Bell–Evans–Polanyi) effect. In an attempt to understand the physicochemical interpretation of η, we discovered an elegant link between η and reorganization energy λ from Marcus theory. We discovered computationally that for a homologous set of HAA reactions, λ reaches its maximum for the lowest |η|, which then corresponds to the most synchronous HAA mechanism. This immediately implies that among HAA processes with the same reaction free energy, ΔG0, the highest barrier (≡ΔG≠) is expected for the most synchronous proton-coupled electron (i.e., hydrogen) transfer. As proof of concept, redox and acidobasic properties of nonheme FeIVO complexes are correlated with activation free energies for HAA from C−H and O−H bonds. We believe that the reported findings may represent a powerful concept in designing new HAA catalysts.

14

Duncan Lyngdoh, Richard H., and Henry F. Schaefer. "Elementary Lesions in DNA Subunits: Electron, Hydrogen Atom, Proton, and Hydride Transfers." Accounts of Chemical Research 42, no. 4 (April 21, 2009): 563–72. http://dx.doi.org/10.1021/ar800077q.

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15

Obradors, Carla, Ruben M. Martinez, and Ryan A. Shenvi. "Ph(i-PrO)SiH2: An Exceptional Reductant for Metal-Catalyzed Hydrogen Atom Transfers." Journal of the American Chemical Society 138, no. 14 (March 30, 2016): 4962–71. http://dx.doi.org/10.1021/jacs.6b02032.

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16

Carro, Juan, Patricia Ferreira, Angel T. Martínez, and Giovanni Gadda. "Stepwise Hydrogen Atom and Proton Transfers in Dioxygen Reduction by Aryl-Alcohol Oxidase." Biochemistry 57, no. 11 (February 27, 2018): 1790–97. http://dx.doi.org/10.1021/acs.biochem.8b00106.

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17

Saghafi, Homeira, and Morteza Vahedpour. "Atmospheric reactions of glyoxal with NO2 and NH2 radicals: Hydrogen abstraction mechanism and natural bond orbital analysis." Progress in Reaction Kinetics and Mechanism 44, no. 2 (May 2019): 187–209. http://dx.doi.org/10.1177/1468678319848880.

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Glyoxal can be important in atmospheric chemistry in terms of its ability to convert to secondary organic aerosols. In this study, the glyoxal-breaking reaction by two atmospheric active radicals, NO2 and NH2, has been investigated at the B3LYP and M06-2X levels in connection with 6-311++G(d,p) basis set. The formation of the most stable adducts from glyoxal with NO2/NH2 radical requires two hydrogen atom transfers. The accuracy of the predicted mechanisms in describing the hydrogen transfers was confirmed by atoms-in-molecules calculations and natural bond orbital analysis. The calculated results predict that hydrogen transfer process in both reactions at the M06-2X level is favourable from the kinetic and thermodynamic points of view. In the natural bond orbital analysis, the stabilization energy, E(2), delocalization corrections, at the B3LYP level is much higher than the same results at the M06-2X level (nearly twice). The activation thermodynamic parameters show that the first steps of the two reactions have lower barrier energy than the second steps. The Gibbs free energy values estimate that adducts of both the reactions at the mentioned method are spontaneous. The whole reaction of glyoxal + NH2 is more favourable than the whole reaction of glyoxal + NO2. The rate constants were calculated for the mentioned pathways using transition state theory for bimolecular steps and the fitted equations are reported.

18

DeZutter, Christopher B., John H. Horner, and Martin Newcomb. "Rate Constants for 1,5- and 1,6-Hydrogen Atom Transfer Reactions of Mono-, Di-, and Tri-aryl-substituted Donors, Models for Hydrogen Atom Transfers in Polyunsaturated Fatty Acid Radicals." Journal of Physical Chemistry A 112, no. 9 (March 2008): 1891–96. http://dx.doi.org/10.1021/jp710750f.

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19

Zhu, Tianxiang, Xue-jun Zhang, Zihan Zhou, Zitong Xu, Mengtao Ma, and Binlin Zhao. "Synthesis of functionalized malononitriles via Fe-catalysed hydrogen atom transfers of alkenes." Organic & Biomolecular Chemistry 20, no. 7 (2022): 1480–87. http://dx.doi.org/10.1039/d1ob02332b.

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A practical and convenient approach that enabled radical-mediated conjugate addition of unreactive alkenes to electron-deficient alkenes leading to a broad range of substituted malononitriles was disclosed.

20

Nielsen, Merete Folmer, and K. U. Ingold. "Kinetic Solvent Effects on Proton and Hydrogen Atom Transfers from Phenols. Similarities and Differences." Journal of the American Chemical Society 128, no. 4 (February 2006): 1172–82. http://dx.doi.org/10.1021/ja0548081.

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21

Cui, Jiatong, Chuanxin Sun, Yue Zhao, Ming Wang, and Jiabi Ma. "Hydrogen- and oxygen-atom transfers in the thermal activation of benzene mediated by Cu2O2+ cations." Physical Chemistry Chemical Physics 21, no. 3 (2019): 1117–22. http://dx.doi.org/10.1039/c8cp06807k.

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22

Kuwata, Keith T., Theodore S. Dibble, Emily Sliz та Erin B. Petersen. "Computational Studies of Intramolecular Hydrogen Atom Transfers in the β-Hydroxyethylperoxy and β-Hydroxyethoxy Radicals". Journal of Physical Chemistry A 111, № 23 (червень 2007): 5032–42. http://dx.doi.org/10.1021/jp0704113.

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23

Dietl, Nicolas, Marianne Engeser, and Helmut Schwarz. "Competitive Hydrogen-Atom Abstraction versus Oxygen-Atom and Electron Transfers in Gas-Phase Reactions of [X4O10].+(X=P, V) with C2H4." Chemistry - A European Journal 16, no. 15 (April 19, 2010): 4452–56. http://dx.doi.org/10.1002/chem.201000310.

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24

LI, L. "SITE-SPECIFIC SURFACE CHEMISTRY OF GaAs (001)." Surface Review and Letters 07, no. 05n06 (October 2000): 625–29. http://dx.doi.org/10.1142/s0218625x00000786.

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In this article, we summarize our studies of the surface chemistry of gallium arsenide as it pertains to the metal organic chemical vapor deposition of compound semiconductors. It has been found by scanning tunneling microscopy and vibrational spectroscopy that the adsorption of reactant molecules on reconstruted GaAs (001) surfaces is "site-specific." The adsorption sites on the semiconductor surface are revealed by the vibrational spectrum of adsorbed hydrogen. Studies of arsine adsorption have shown that it dissociatively adsorbs only on gallium sites and transfers hydrogen to the neighboring As atom. Studies of carbon doping with carbon tetrachloride have shown that adsorbed chlorine attacks the exposed gallium and generates volatile GaCl x species. The site-specific nature of this reaction leads to a dramatic change in the film morphology, with the formation of etch pits primarily distributed along the step edges.

25

Zhang, Qing, та Xiang-Jun Meng. "The mechanisms of α-H and proton transfers of glycine induced by Mg2+". Journal of Theoretical and Computational Chemistry 14, № 02 (березень 2015): 1550008. http://dx.doi.org/10.1142/s021963361550008x.

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A MP2/6-31++G(d,p)//B3LYP/6-31++G(d,p) method was used to investigate the mechanisms of α- H and proton transfers of glycine induced by Mg 2+. Eight complexes were obtained, six of which were neutral and the other two were zwitterionic. Among them, the zwitterion with a binding energy of 159.4 kcal/mol was the most stable structure. Conformation transformations of the complexes caused by the rotation of single bond and the transfers of α- H and proton were completed via seven transition states. The inductive effect of Mg 2+ made the electron cloud of glycine deviate to Mg 2+, which activated the covalent bond involving the transferred proton. The neutral complex can be turned into the zwitterionic one by the transfers of both carboxyl hydrogen and α- H , and the energy barrier of each reaction was less than 9.2 kcal/mol. After the transfer of α- H , a delocalized π bond was formed in glycine skeleton and the α- C atom took 0.19 positive charges. So the chemical activity of the glycine enhanced, and glycine was readily available for addition and nucleophilic substitution reactions. The path from the most stable glycine conformer G1 to the zwitterionic conformation I is G1 → G1–G3 → G3 → G3–G4 → G4 → G2–G4 → G2 → VI → I–VI → I, and the highest energy barrier of this path is 9.2 kcal/mol.

26

Yamabe, Shinichi, Guixiang Zeng, Wei Guan, and Shigeyoshi Sakaki. "Proton transfers in the Strecker reaction revealed by DFT calculations." Beilstein Journal of Organic Chemistry 10 (August 1, 2014): 1765–74. http://dx.doi.org/10.3762/bjoc.10.184.

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The Strecker reaction of acetaldehyde, NH3, and HCN to afford alanine was studied by DFT calculations for the first time, which involves two reaction stages. In the first reaction stage, the aminonitrile was formed. The rate-determining step is the deprotonation of the NH3 + group in MeCH(OH)-NH3 + to form 1-aminoethanol, which occurs with an activation energy barrier (ΔE ≠) of 9.6 kcal/mol. The stereochemistry (R or S) of the aminonitrile product is determined at the NH3 addition step to the carbonyl carbon of the aldehyde. While the addition of CN− to the carbon atom of the protonated imine 7 appears to scramble the stereochemistry, the water cluster above the imine plane reinforces the CN− to attack the imine group below the plane. The enforcement hinders the scrambling. In the second stage, the aminonitrile transforms to alanine, where an amide Me-CH(NH2)-C(=O)-NH2 is the key intermediate. The rate-determining step is the hydrolysis of the cyano group of N(amino)-protonated aminonitrile which occurs with an ΔE ≠ value of 34.7 kcal/mol. In the Strecker reaction, the proton transfer along the hydrogen bonds plays a crucial role.

27

Dorigo, Andrea E., and K. N. Houk. "Transition structures for intramolecular hydrogen-atom transfers: the energetic advantage of seven-membered over six-membered transition structures." Journal of the American Chemical Society 109, no. 7 (April 1987): 2195–97. http://dx.doi.org/10.1021/ja00241a056.

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28

Bausch, M. J., and B. David. "Proton, electron, and hydrogen atom transfers from ions, radicals, and radical ions derived from substituted urazoles and triazolinediones." Journal of Organic Chemistry 57, no. 4 (February 1992): 1118–24. http://dx.doi.org/10.1021/jo00030a017.

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29

Shrestha, Prajwal, and Nurapathi Panth. "Adsorption of Hydrogen Molecules in Nickel Decorated Silicene." Himalayan Journal of Science and Technology 7, no. 1 (December 31, 2023): 18–25. http://dx.doi.org/10.3126/hijost.v7i1.61165.

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First-principles simulations based on density functional theory (DFT) have been used to study the structural, electronic and magnetic properties of pristine and Ni decorated silicene sheets. Generalized Gradient Approximation (GGA) based exchange correlation functionals are used under software package Quantum ESPRESSO (QE), 6.5 versions. We have reconstructed the optimized unit cell of silicene, which has a face centered cubic (fcc) structure with two silicon atoms having lattice parameters a = b = 3.8 Å. The distance between two nearest silicene monolayers is found to be 20.5 Å which is large enough to neglect the interlayer interactions between 4×4 supercells of silicene monolayers. The atoms in the prepared supercell are fully relaxed under Bloyden-Fletcher-Goldfarb-Shanno (BFGS) scheme prior to the self-consistent, band structure and density of state (DoS) calculations. The pristine silicene is semi-metallic in nature possessing a Dirac-cone as in graphene. The h-site adsorption is found to be the most stable adsorption site of nickel in silicene with the binding energy of 4.69 eV. The addition of nickel atom completely distorts the hexagonal structure of silicene destroying the Dirac cone and the system becomes slightly insulating from its semi-metallic nature. We then construct a 4×4 nickel dimer silicene which further destroys the hexagonal silicene structure with further opening of the band gap. The charge transfer analysis in the Ni decorated systems shows the charge transfers of 0.163e and 0.294e in Ni adatom silicene and Ni dimer silicene respectively showing that the nickel atoms are adsorbed by weak van der Waals forces in both of the systems. We then proceed to hydrogen molecule adsorption in these prepared 4×4 silicene systems: pristine, Ni adatom and Ni dimer silicene systems. The adsorption energy of hydrogen in the Ni adatom silicene is found to be the largest making it the most effective system for hydrogen storage.

30

Mardani, Zahra, Sima Dorjani, Keyvan Moeini, Majid Darroudi, Cameron Carpenter-Warren, Alexandra MZ Slawin, and J. Derek Woollins. "A novel ligand transfer reaction: Transferring an N3-donor amine ligand from Ni(II) to Cu(II)—structural, spectral, theoretical, and docking studies." Journal of Chemical Research 43, no. 9-10 (July 19, 2019): 330–39. http://dx.doi.org/10.1177/1747519819863134.

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Two complexes of N1-(2-aminoethyl)propane-1,3-diamine (AEPD), [Ni(AEPD)2](NO3)2 (1) and [Cu2( μ-Cl)2(AEPD)2](NO3)2·2H2O (2), are prepared and identified by elemental analysis, Fourier transform infrared spectroscopy and UV–Vis spectroscopy, and single-crystal X-ray diffraction (for 2). Spectral and structural data reveal that the AEPD ligand transfers from nickel to copper in the reaction between 1 and copper chloride. All coordination modes of the AEPD-based ligands are studied by analysis of the Cambridge Structural Database. The nickel atom in 1 has octahedral geometry (NiN6) while X-ray structure analysis revealed that the copper atom in the binuclear structure of 2 has an elongated square-pyramidal geometry with a CuN3OCl2 environment. In the crystal network of 2, water molecules and cationic complex units along with the nitrate ions form different hydrogen bond motifs. The thermodynamic stability of the compounds and their charge distribution patterns is studied by density functional theory and natural bond orbital analysis. The ability of AEPD and its complexes to interact with 10 selected biomacromolecules is investigated by docking calculations.

31

Dorigo, Andrea E., Margaret A. McCarrick, Richard J. Loncharich, and K. N. Houk. "Transition structures for hydrogen atom transfers to oxygen. Comparisons of intermolecular and intramolecular processes, and open- and closed-shell systems." Journal of the American Chemical Society 112, no. 21 (October 1990): 7508–14. http://dx.doi.org/10.1021/ja00177a009.

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32

Schiesser, Carl H., and Sabina Zahirovic. "Designing new free-radical reducing agents: an ab initio study of hydrogen atom transfers from some silacyclopentadienes to methyl radical." Journal of the Chemical Society, Perkin Transactions 2, no. 5 (1999): 933–36. http://dx.doi.org/10.1039/a900468h.

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33

Dietl, Nicolas, Christian van der Linde, Maria Schlangen, Martin K. Beyer, and Helmut Schwarz. "Diatomic [CuO]+ and Its Role in the Spin-Selective Hydrogen- and Oxygen-Atom Transfers in the Thermal Activation of Methane." Angewandte Chemie International Edition 50, no. 21 (April 21, 2011): 4966–69. http://dx.doi.org/10.1002/anie.201100606.

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34

C. Palheta, Ivanete, Lanalice R. Ferreira, Joyce K. L. Vale, Osmarina P. P. Silva, Anderson M. Herculano, Karen R. H. M. Oliveira, Antonio M. J. Chaves Neto, Joaquín M. Campos, Cleydson B. R. Santos, and Rosivaldo S. Borges. "Alkylated Sesamol Derivatives as Potent Antioxidants." Molecules 25, no. 14 (July 21, 2020): 3300. http://dx.doi.org/10.3390/molecules25143300.

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Sesamol is a phenolic derivative. Its antioxidant activity is low than that of Trolox and depends on benzodioxole moiety. Thus, a molecular modification strategy through alkylation, inspired by natural and synthetic antioxidants, was studied by molecular modeling at the DFT/B3LYP level of theory by comparing the 6-31+G(d,p) and 6-311++G(2d,2p) basis sets. All proposed derivatives were compared to classical related antioxidants such as Trolox, t-butylated hydroxytoluene (BHT) and t-butylated hydroxyanisole (BHA). According to our results, molecular orbitals, single electron or hydrogen-atom transfers, spin density distributions, and alkyl substitutions at the ortho positions related to phenol moiety were found to be more effective than any other positions. The trimethylated derivative was more potent than Trolox. t-Butylated derivatives were stronger than all other alkylated derivatives and may be new alternative forms of modified antioxidants from natural products with applications in the chemical, pharmaceutical, and food industries.

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Antonenko, T. A., D. B. Shpakovskii, Yu A. Gracheva, K. A. Lysenko, and E. R. Milaeva. "Trans-Platinum Complexes with Diclofenac, Aspirin, and 2,6-Di-tert-Butylphenol Fragment: Synthesis and Biological Activity." Координационная химия 49, no. 10 (October 1, 2023): 624–31. http://dx.doi.org/10.31857/s0132344x2360025x.

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A series of σ-aryl platinum complexes with the sterically hindered phenol group of the general formula RPt[PPh3]2X (R = 3,5-di-tert-butyl-4-hydroxyphenyl; X = Cl (I), diclofenac (II), aspirin (III), and OOCR (IV)) is synthesized and characterized by 1H, 13C, and 31P NMR spectroscopy, IR spectroscopy, and elemental analysis. The molecular structure of compound I is determined by X-ray diffraction (XRD) (CIF file CCDC no. 2243100). The electron and hydrogen atom transfers are studied by spectrophotometry in the CUPRAC and DPPH tests. Complexes I, II, and IV are active reducing agents of Cu(II). The antioxidant activity is studied as the ability of the compounds to inhibit lipoxygenase (LOX-1B). Compound I is found to be an inhibitor of LOX-1B. The antiproliferative properties of the complexes are studied in vitro on the HCT-116, MCF-7, and A-549 cancer cells and WI-38 normal cells. The synthesized compounds have a lower antiproliferative activity than that of cisplatin.

36

Tajima, Susumu, Yukiyoshi Nagai, Osamu Sekiguchi, Masao Fujishige, and Nozomu Uchida. "Fragmentation of the metastable molecular ion of methyl lactate: The formation of oxygen-protonated methanol [CH3OH2]+ involving double hydrogen atom transfers." Journal of the American Society for Mass Spectrometry 6, no. 3 (March 1995): 202–6. http://dx.doi.org/10.1016/1044-0305(94)00103-7.

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37

Fradera, Xavier, Miquel Duran, and Jordi Mestres. "Comparative electronic analysis between hydrogen transfers in the CH4/CH3+, CH4/CH3, and CH4/CH3- systems: on the electronic nature of the hydrogen (H-, H, H+) being transferred. II. Analysis of electron-pair interactions from intracule and extracule densities." Canadian Journal of Chemistry 78, no. 3 (March 1, 2000): 328–37. http://dx.doi.org/10.1139/v00-016.

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The nature of the hydrogen transferred in the CH3/CH4+, CH3/CH4·, and CH3/CH4- systems is investigated by analyzing the topology of the contracted intracule and extracule electron-pair densities and their respective Laplacians. The CH3/CH4+, CH3/CH4·, and CH3/CH4- systems are taken as simple models for the study of hydride (H-), hydrogen (H·), and proton (H+) transfer reactions, respectively, under a constrained C-C distance. The study is focused on the comparison of the intracule and extracule densities at the intermediate structures for the three H-transfer reactions, complementing a previous investigation of the same model reactions based on the analysis of one-electron densities. The results obtained by analyzing the contracted electron-pair densities are consistent with those obtained from the analysis of one-electron densities. The electronic nature of the H atom being transferred in the three systems can be differentiated by the topologies of the corresponding intracule and extracule densities. However, the analysis underlies also the difficulties to interpretation of the topologies of contracted electron-pair densities, as different electron-electron interactions may contribute to the same point in the intracule or extracule spaces. In particular, for the systems studied, the contribution of the electron-electron interaction associated to the probability of having two electrons on the H being transferred is not reflected separately neither in the intracule nor in the extracule distributions. Nevertheless, the nature of the H being transferred can still be studied by comparing the importance of the electron-electron interactions associated to the probability of having one electron in C and one in the transferring H. The effects of inclusion of electron correlation are also discussed by means of (HF-CISD//HF) intracule and extracule density difference maps.Key words: hydrogen transfer, electron-pair density, intracule density, extracule density, topological density analyisis.

38

Brines, Lisa M., Michael K. Coggins, Penny Chaau Yan Poon, Santiago Toledo, Werner Kaminsky, Martin L. Kirk, and Julie A. Kovacs. "Water-Soluble Fe(II)–H2O Complex with a Weak O–H Bond Transfers a Hydrogen Atom via an Observable Monomeric Fe(III)–OH." Journal of the American Chemical Society 137, no. 6 (February 3, 2015): 2253–64. http://dx.doi.org/10.1021/ja5068405.

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39

Shahid, Shereena, Muhammad Faisal, Aamer Saeed, Sarfaraz Ali Ghumro, Hesham R. El-Seedi, Samina Rasheed, Nadir Abbas, et al. "A Review on the Scope of TFDO-Mediated Oxidation in Organic Synthesis-- Reactivity and Selectivity." Current Organic Synthesis 15, no. 8 (December 17, 2018): 1091–108. http://dx.doi.org/10.2174/1570179415666180831104324.

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Dioxiranes are three-membered strained ring peroxides that are typical archetype examples of electrophilic entities. A dioxirane-based oxidant named 3-methyl(trifluoromethyl)dioxirane (TFDO) is a fluorinated analogue of the extremely valuable oxidant dimethyldioxirane (DMDO). Owing to the strained threemembered ring and presence of electron-withdrawing trifluoromethyl group, TFDO is several times more reactive than DMDO and acts as a significant chemical reagent. Moreover, TFDO exhibits high regio-, chemo- and stereo-selectivity even under unusual reaction conditions, i.e. at pH values close to neutrality and at subambient temperatures. The TFDO transfers an oxygen atom to “unactivated” carbon-hydrogen bonds of alkanes as well as to the double bonds of alkenes and also helps in oxidation of compounds containing heteroatoms having a lone pair of electrons, such as sulfides and amines. TFDO-mediated oxidation is considered to be one of the main procedures in the 21st century for the synthesis of oxygen-containing organic molecules. This review throws light on the applications of TFDO in organic syntheses to provide an insight into the future research and gives a comprehensive summary of the selective functionalization of activated and non-activated organic compounds.

40

Astruc, Didier. "The Transformation of Aromatics into Regio- and Stereocontrolled Heterobifunctional Cyclohexadienes Mediated by Temporary Sandwich Complexation. Roles of Electron, Proton, Hydride and Hydrogen-Atom Transfers." Synlett 1991, no. 06 (1991): 369–80. http://dx.doi.org/10.1055/s-1991-20735.

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41

Siano, Francesco, Anna Sofia Sammarco, Olga Fierro, Domenico Castaldo, Tonino Caruso, Gianluca Picariello, and Ermanno Vasca. "Insights into the Structure–Capacity of Food Antioxidant Compounds Assessed Using Coulometry." Antioxidants 12, no. 11 (November 3, 2023): 1963. http://dx.doi.org/10.3390/antiox12111963.

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CDAC (coulometrically determined antioxidant capacity) involves the determination of the antioxidant capacity of individual compounds or their mixtures using constant-current coulometry, with electrogenerated Br2 as the titrant, and biamperometric detection of the endpoint via Br2 excess. CDAC is an accurate, sensitive, rapid, and cheap measurement of the mol electrons (mol e−) transferred in a redox process. In this study, the CDAC of 48 individual antioxidants commonly found in foods has been determined. The molar ratio CDAC (CDACχ, mol e− mol−1) of representative antioxidants is ranked as follows: tannic acid > malvidin-3-O-glucoside ≃ curcumin > quercetin > catechin ≃ ellagic acid > gallic acid > tyrosol > BHT ≃ hydroxytyrosol > chlorogenic acid ≃ ascorbic acid ≃ Trolox®. In many cases, the CDACχ ranking of the flavonoids did not comply with the structural motifs that promote electron or hydrogen atom transfers, known as the Bors criteria. As an accurate esteem of the stoichiometric coefficients for reactions of antioxidants with Br2, the CDACχ provides insights into the structure–activity relationships underlying (electro)chemical reactions. The electrochemical ratio (ER), defined as the antioxidant capacity of individual compounds relative to ascorbic acid, represents a dimensionless nutritional index that can be used to estimate the antioxidant power of any foods on an additive basis.

42

Perdew, John P., and Espen Sagvolden. "Exact exchange-correlation potentials in spin-density functional theory and their discontinuities at unit electron number." Canadian Journal of Chemistry 87, no. 10 (October 2009): 1268–72. http://dx.doi.org/10.1139/v09-057.

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The exact exchange-correlation potential of Kohn–Sham density functional theory is known to jump discontinuously by a spatial constant as the average electron number, N, crosses an integer in an open system of fluctuating electron number, with important physical consequences for charge transfers and band gaps. We have recently constructed an essentially exact exchange-correlation potential vxc for N electrons (0 ≤ N ≤ 2) in the presence of a –1/r external potential, i.e., for a ground ensemble of H+ ion, H atom, and H– ion densities. That construction illustrates the discontinuity at N = 1, where it equals IH – AH, the positive difference between the ionization energy and the electron affinity of the hydrogen atom. Here we construct the corresponding essentially exact spin-up and spin-down exchange-correlation potentials vxc,↑ and vxc,↓ of the Kohn–Sham spin-density functional theory, more commonly used for electronic structure calculations, for the ground ensemble with most-negative z-component of spin (or equivalently in the presence of a uniform magnetic field of infinitesimal strength). The potentials vxc, vxc,↑, and vxc,↓, which vanish as r → ∞ (except when N approaches an integer from above), are identical for 0 ≤ N ≤ 1 and for N = 2 but not for 1 < N < 2. We find that the majority or spin-down potential has a spatially constant discontinuity at N = 1 equal to IH – AH. The minority or spin-up potential has a discontinuity which is this constant in one order of limits, but is a spatially varying function in a different order of limits. This order-of-limits problem is a consequence of a special circumstance: the vanishing of the spin-up density at N = 1.

43

Wu, Yidi, Yuxiang Zhang, and Sen Lin. "Effect of the Second-Shell Coordination Environment on the Performance of P-Block Metal Single-Atom Catalysts for the Electrosynthesis of Hydrogen Peroxide." Catalysts 14, no. 7 (June 30, 2024): 421. http://dx.doi.org/10.3390/catal14070421.

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Hydrogen peroxide (H2O2) is an important chemical with a diverse range of industrial applications in chemical synthesis and medical disinfection. The traditional anthraquinone oxidation process, with high energy consumption and complexity, is being replaced by cost-effective and environmentally friendly alternatives. In order to explore suitable catalysts for the electrocatalytic synthesis of H2O2, the stability of B,N-doped graphene loaded with various p-block metal (PM) single atoms (i.e., PM-NxBy: x and y represent the number of atoms of N and B, respectively) and the effects of different numbers and positions of B dopants in the second coordination shell on the catalytic performance were studied by density functional theory (DFT) calculations. The results show that Ga-N4B6 and Sb-N4B6 exhibit enhanced stability and 2e− oxygen reduction reaction (ORR) activity and selectivity. Their thermodynamic overpotential η values are 0.01 V, 0.03 V for Ga-N4B6’s two configurations and 0.02 V, 0 V for Sb-N4B6’s two configurations. Electronic structure calculations indicate that the PM single atom adsorbs OOH* intermediates and transfers electrons into them, resulting in the activation of the O-O bond, which facilitates the subsequent hydrogenation reaction. In summary, Sb-N4B6 and Ga-N4B6 exhibit extraordinary 2e− ORR performance, and their predicted activities are comparable to those of known outstanding catalysts (such as PtHg4 alloy). We propose effective strategies on how to enhance the 2e− ORR activities of carbon materials, elucidate the origin of the activity of potential catalysts, and provide insights for the design and development of electrocatalysts that can be used for H2O2 production.

44

Surdhar, Parminder S., and David A. Armstrong. "The dependence of the photochemically induced reduction of lumiflavin on pH, light intensity, and concentration of sulphydryl compounds." Canadian Journal of Chemistry 63, no. 12 (December 1, 1985): 3411–17. http://dx.doi.org/10.1139/v85-562.

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The spectral changes which occur on photolysis of flavin solutions containing β-mercaptoethanol (RSH) and lipoamide (L(SH)2) are in accord with the formation of dihydroflavin, except at pH values below 3 for RSH. Here an oxygen-stable product is formed, which has λmax 360 nm and is probably a C-4a substituted dihydroflavin. The fraction of flavin present when FlH2 reaches a photostationary statef(FlH2)ps is dependent on pH and on the absorbed light intensity Ia. At certain pH values the actual photostationary concentration of FlH2 is linear in the concentration of RSH, but for the lipoamide system shows a more complex dependence on concentration. The initial quantum yields are independent of absorbed light intensity in the pH range 7 to 10 for RSH, and increase strongly with pH in the region 7 to 9 for both sulphydryl compounds. In the pH range 5–6 they are linear in sulphydryl concentration. For RSH the results can be explained by a mechanism in which flavin triplet abstracts a hydrogen atom from RSH to form RS• and •FlH radicals. These radicals undergo back reaction to RSH and Fl or form RSSR and FlH2 by one of two mechanisms: (a) formation of RSSR−, which electron transfers to Fl or •FIH or (b) reaction of RS• with •FlH--RSH complexes. The results with L(SH)2 can be explained similarly.

45

Grzeszczuk, Maria, and Donald E. Smith. "Electron and hydrogen atom transfers in the electrochemical reduction of biphenyl halides in dimethylformamide and acetonitrile studied by means of fourier transform faradaic admittance measurements (FT-FAM)." Journal of Electroanalytical Chemistry and Interfacial Electrochemistry 201, no. 2 (April 1986): 315–27. http://dx.doi.org/10.1016/0022-0728(86)80057-2.

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46

Harada, Takaaki, Stephen F. Lincoln, and Tak W. Kee. "Excited-state dynamics of the medicinal pigment curcumin in a hydrogel." Physical Chemistry Chemical Physics 18, no. 40 (2016): 28125–33. http://dx.doi.org/10.1039/c6cp05648b.

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Curcumin is a yellow polyphenol with multiple medicinal effects. We show that excited-state intramolecular hydrogen atom transfer and solvent reorganisation are major photophysical events for curcumin in the PAAC18 hydrogel.

47

Dorigo, Andrea E., Margaret A. McCarrick, Richard J. Loncharich, and K. N. Houk. "Transition structures for hydrogen atom transfers to oxygen. Comparisons of intermolecular and intramolecular processes, and open- and closed-shell systems [Erratum to document cited in CA113(19):171436c]." Journal of the American Chemical Society 113, no. 11 (May 1991): 4368. http://dx.doi.org/10.1021/ja00011a071.

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48

Dietl, Nicolas, Christian van der Linde, Maria Schlangen, Martin K. Beyer, and Helmut Schwarz. "Back Cover: Diatomic [CuO]+ and Its Role in the Spin-Selective Hydrogen- and Oxygen-Atom Transfers in the Thermal Activation of Methane (Angew. Chem. Int. Ed. 21/2011)." Angewandte Chemie International Edition 50, no. 21 (April 27, 2011): 4716. http://dx.doi.org/10.1002/anie.201102192.

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49

Amić, Ana, and Denisa Mastiľák Cagardová. "DFT Study of the Direct Radical Scavenging Potency of Two Natural Catecholic Compounds." International Journal of Molecular Sciences 23, no. 22 (November 21, 2022): 14497. http://dx.doi.org/10.3390/ijms232214497.

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To ascertain quercetin’s and rooperol’s potency of H-atom donation to CH3OO• and HOO•, thermodynamics, kinetics and tunnelling, three forms of chemical reaction control, were theoretically examined. In lipid media, H-atom donation from quercetin’s catecholic OH groups via the proton-coupled electron transfer (PCET) mechanism, is more relevant than from C-ring enolic moiety. Amongst rooperol’s two catecholic moieties, H-atom donation from A-ring OH groups is favored. Allylic hydrogens of rooperol are poorly abstractable via the hydrogen atom transfer (HAT) mechanism. Kinetic analysis including tunnelling enables a more reliable prediction of the H-atom donation potency of quercetin and rooperol, avoiding the pitfalls of a solely thermodynamic approach. Obtained results contradict the increasing number of misleading statements about the high impact of C–H bond breaking on polyphenols’ antioxidant potency. In an aqueous environment at pH = 7.4, the 3-O− phenoxide anion of quercetin and rooperol’s 4′-O− phenoxide anion are preferred sites for CH3OO• and HOO• inactivation via the single electron transfer (SET) mechanism.

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Foley, Jonathan J., Yalan Xing, Joan Inoa, Grecia Dominici, and Reem Eldabagh. "Synthetic Applications and Computational Perspectives on Eosin Y Induced Direct HAT Process." Synthesis 53, no. 13 (February 8, 2021): 2183–91. http://dx.doi.org/10.1055/a-1385-9398.

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AbstractIn recent years, advancements in photocatalysis have allowed for a plethora of chemical transformations under milder conditions. Many of these photochemical reactions utilize hydrogen atom transfer processes to obtain desired products. Hydrogen atom transfer processes can follow one of two unique pathways: the first, a direct path and the second, an indirect path. In this paper, we highlight the ability of eosin Y to act as a direct hydrogen atom transfer catalyst from both synthetic and computational chemistry perspectives.