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Journal articles on the topic 'Double Atom Catalysis'

Author: Grafiati

Published: 6 September 2023

Last updated: 31 July 2025

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1

Chen, Wei, Binbin Wu, Yanyong Wang, et al. "Deciphering the alternating synergy between interlayer Pt single-atom and NiFe layered double hydroxide for overall water splitting." Energy & Environmental Science 14, no. 12 (2021): 6428–40. http://dx.doi.org/10.1039/d1ee01395e.

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2

Cheng, Jian, Jin Xie, and Chengjian Zhu. "Relay photocatalytic cascade reactions: synthesis of indolo[2,1-a]isoquinoline derivatives via double C(sp3)–H bond functionalization." Chemical Communications 54, no. 13 (2018): 1655–58. http://dx.doi.org/10.1039/c7cc09820k.

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A relay photoredox catalysis strategy concomitant with [1,5] hydrogen atom transfer has been applied in the construction of a biologically important indolo[2,1-a]isoquinoline framework via a cascade reaction. This reaction enables double C(sp<sup>3</sup>)–H bond functionalization and formation of two carbon–carbon double bonds.

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3

Cao, Rong, Jie-Zhen Xia, and Qi Wu. "Computational Insight into Defective Boron Nitride Supported Double-Atom Catalysts for Electrochemical Nitrogen Reduction." Catalysts 12, no. 11 (2022): 1404. http://dx.doi.org/10.3390/catal12111404.

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Designing highly selective and efficient double-atom electrocatalysts (DACs) is essential for achieving a superior nitrogen-reduction reaction (NRR) performance. Herein, we explored the defective boron nitride–supported cage-like double-atom catalysts to rummage the qualified NRR catalysts. Based on a systematic evaluation of the stability, N2 adsorption, NRR selectivity and activity of 10 DACs of TM1-TM2@VB-BN, we predicted Ru-Ti@VB-BN to be the NRR candidate with a limiting potential of −0.40 V. Compared to the corresponding single-atom catalysts, the introduction of Ti/Mo modulates the d-ba

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4

Shan, Hui, and Paul R. Sharp. "Double Oxygen Atom Centered Rhodium–Gold Clusters." Angewandte Chemie International Edition in English 35, no. 6 (1996): 635–36. http://dx.doi.org/10.1002/anie.199606351.

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5

Wang, Zelin, Si-Min Xu, Yanqi Xu, et al. "Single Ru atoms with precise coordination on a monolayer layered double hydroxide for efficient electrooxidation catalysis." Chemical Science 10, no. 2 (2019): 378–84. http://dx.doi.org/10.1039/c8sc04480e.

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6

Zhang, Xi-Sha, Kang Chen, and Zhang-Jie Shi. "Transition metal-catalyzed direct nucleophilic addition of C–H bonds to carbon–heteroatom double bonds." Chem. Sci. 5, no. 6 (2014): 2146–59. http://dx.doi.org/10.1039/c3sc53115e.

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Compared with the traditional Grignard reaction, direct insertion of polar double bonds to C–H bonds via transition-metal catalysis is ideal from the viewpoint of atom-, step- and cost-economy and the avoidance of the waste emission, as well as of the complex manipulation of sensitive reagents.

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7

Poulos, Thomas L. "Intermediates in P450 catalysis." Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 363, no. 1829 (2005): 793–806. http://dx.doi.org/10.1098/rsta.2004.1537.

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Cytochromes P450 catalyse the insertion of one O 2 -derived oxygen atom in unactivated C–H bonds, and as such, are potent oxidants. A significant amount is known about the P450 catalytic cycle owing partly to the single heme group at the active site that provides spectroscopic handles in tracking various intermediates. A sophisticated array of electron paramagnetic, electron double nuclear resonance, and more traditional absorption spectroscopies have been able to identify key intermediates, while crystallography has defined the structure of the substrate-free, -bound, and oxy-complexes. What

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8

Rasool, Anjumun, Insha Anis, Mudit Dixit, et al. "Tantalum based single, double, and triple atom catalysts supported on g-C₂N monolayer for effective nitrogen reduction reaction: a comparative DFT investigation." Catalysis Science & Technology 12, no. 1 (2022): 310–19. http://dx.doi.org/10.1039/d1cy01292d.

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Density functional theory simulations demonstrate that single and triple Ta-atom catalysts anchored to C2N monolayer act as superior catalysts for the nitrogen reduction reaction via alternating and distal pathways.

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9

Mark, Brian L., and Michael NG James. "Anchimeric assistance in hexosaminidases." Canadian Journal of Chemistry 80, no. 8 (2002): 1064–74. http://dx.doi.org/10.1139/v02-130.

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Configuration retaining glycosidases catalyse the hydrolysis of glycosidic bonds via a double displacement mechanism, typically involving two key active site carboxyl groups (Glu or Asp). One of the enzymic carboxyl groups functions as a general acidbase catalyst, the other acts as a nucleophile. Alternatively, configuration-retaining hexosaminidases from the sequence-related glycosidase families 18, 20, and 56 lack a suitably positioned enzymic nucleophile; instead, they use the carbonyl oxygen atom of the neighbouring C2-acetamido group of the substrate. The carbonyl oxygen atom of the 2-ac

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10

Pearson-Long, Morwenna, Philippe Bertus, Julien Caillé, Mathilde Pantin, and Fabien Boeda. "Zinc-Mediated Double Addition on Functionalized Nitriles." Synthesis 51, no. 06 (2019): 1329–41. http://dx.doi.org/10.1055/s-0037-1611704.

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Allylzinc reagents were used to access highly functionalized tertiary carbinamine derivatives in high yields from cyanoesters and cyanocarbonates. While the monoaddition of organometallics on nitriles is generally observed, in this work the nucleophilic allylation occurs twice, due to an intermediate transfer of the carbonyl moiety onto the nitrogen atom. The chemoselectivity of the reaction allows the presence of various functionalities and in the case of carbonate derivatives, the nature of the final product was modulated by kinetic control, giving selectively hydroxyamides or cyclic carbama

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11

Nosaka, Yoshio. "Molecular Mechanisms of Oxygen Evolution Reactions for Artificial Photosynthesis." Oxygen 3, no. 4 (2023): 407–51. http://dx.doi.org/10.3390/oxygen3040027.

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Addressing the global environmental problem of water splitting to produce hydrogen fuel by solar energy is receiving so much attention. In water splitting, the essential problem to solve is the development of efficient catalysts for oxygen production. In this paper, having the prospect for a practical application of photocatalysts to artificial photosynthesis, molecular mechanisms in the current literature are briefly reviewed. At first, recent progress in the function of the Mn cluster at the natural photosystem II is briefly described. The kinds of devices in which oxygen evolution reaction

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12

Anis, Insha, Mohd Saleem Dar, Ghulam Mohammad Rather, and Manzoor Ahmad Dar. "Exploring the structure and electronic properties of germanium doped boron clusters using density functional theory based global optimization method." New Journal of Chemistry 46, no. 13 (2022): 6244–54. http://dx.doi.org/10.1039/d2nj00227b.

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13

El-Taher, Sabry. "Theoretical investigation of the oxidation pathways of HO•-initiated reactions of acrolein, methacrolein, and trans-crotonaldehyde." Canadian Journal of Chemistry 87, no. 12 (2009): 1716–26. http://dx.doi.org/10.1139/v09-142.

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Ab initio molecular-orbital calculations have been performed to investigate the reaction mechanisms of the HO•-initiated reactions of the α,β-unsaturated aldehydes: acrolein (ACR), methacrolein (MACR), and trans-crotonaldehyde (CROT). All geometries were fully optimized at the MP2(Full)/6–31G(d,p) level. The correlation energy corrections were introduced by carrying out single-point calculations using both spin-projected second-order Møller–Plesset perturbation theory (PMP2) and coupled-cluster theory (CCSD(T)) using basis sets of different sizes. All reaction pathways studied proceed via a ba

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14

Bai, Jirong, Yaoyao Deng, Yuebin Lian, Quanfa Zhou, Chunyong Zhang, and Yaqiong Su. "WCx-Supported RuNi Single Atoms for Electrocatalytic Oxygen Evolution." Molecules 28, no. 20 (2023): 7040. http://dx.doi.org/10.3390/molecules28207040.

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Single-atom catalysts anchored to oxide or carbonaceous substances are typically tightly coordinated by oxygen or heteroatoms, which certainly impact their electronic structure and coordination environment, thereby affecting their catalytic activity. In this study, we prepared a stable oxygen evolution reaction (OER) catalyst on tungsten carbide using a simple pyrolysis method. The unique structure of tungsten carbide allows the atomic RuNi catalytic site to weakly bond to the surface W and C atoms. XRD patterns and HRTEM images of the WCx-RuNi showed the characteristics of phase-pure WC and W

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15

Khlebnikov, Alexander, Vladimir Bodunov, Ekaterina Galenko, Alexey Galenko, and Mikhail Novikov. "Synthesis of Substituted Indole-3-carboxylates by Iron(II)-Catalyzed Domino Isomerization of 3-Alkyl/aryl-4-aryl-5-methoxyisoxazoles." Synthesis 50, no. 14 (2018): 2784–98. http://dx.doi.org/10.1055/s-0036-1591576.

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The iron(II)-catalyzed domino isomerization of 3-alkyl/aryl-4-arylisoxazoles provides a selective access to a wide range of structurally diverse highly substituted indole-3-carboxylates. The operational simplicity, high atom efficiency, and the use of stable starting materials and an inexpensive and low-toxicity catalyst are some of the attractive features of this tandem double ring-opening–ring-closure strategy.

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16

Wang, Yun, and Lihua Kang. "Selective Hydrogenation of Acetylene Catalysed by a B12N12 Cluster Doped with a Single Nickel Atom: A DFT Study." Catalysts 10, no. 1 (2020): 115. http://dx.doi.org/10.3390/catal10010115.

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To obtain a catalyst based on a non-precious metal that can replace traditional palladium-based selective catalysts of acetylene hydrogenation, the catalytic performances of two different configurations of a B12N12 cluster doped with a single nickel atom were studied by a density functional theory computational approach. After analysing the effect that the adsorption of reactants onto the clusters has on the reaction path, we determined the lowest energy path for the acetylene double hydrogenation. Comparing the acetylene hydrogenation activities and ethylene product selectivities of the B11N1

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17

Chang, Meng-Yang, and Kai-Xiang Lai. "Palladium(II) Acetate Mediated Dimerization/Cycloisomerization of 2-Sulfonyl-4-alkynones: Synthesis of trans-1,2-Difurylethylenes." Synthesis 51, no. 18 (2019): 3410–18. http://dx.doi.org/10.1055/s-0037-1611567.

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This paper describes a one-pot, atom-economic, easy-operation, open-atmosphere method for the synthesis of trans-1,2-difurylethylenes by the straightforward Pd(OAc)2-mediated dimerization/cycloisomerization of 2-sulfonyl-4-alkynones in the presence of Na2CO3 and PPh3 under refluxing EtOH conditions, and proposes and discusses a plausible mechanism. This protocol provides a highly effective annulation via two carbon–oxygen (C–O) single-bond and one carbon–carbon (C=C) double-bond formations.

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18

Bai, Lichen, Chia-Shuo Hsu, Duncan T. L. Alexander, Hao Ming Chen, and Xile Hu. "A Cobalt–Iron Double-Atom Catalyst for the Oxygen Evolution Reaction." Journal of the American Chemical Society 141, no. 36 (2019): 14190–99. http://dx.doi.org/10.1021/jacs.9b05268.

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19

Liu, Ce, Teng Li, Xingchao Dai, et al. "Catalytic Activity Enhancement on Alcohol Dehydrogenation via Directing Reaction Pathways from Single- to Double-Atom Catalysis." Journal of the American Chemical Society 144, no. 11 (2022): 4913–24. http://dx.doi.org/10.1021/jacs.1c12705.

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20

Chiarucci, Michel, and Marco Bandini. "New developments in gold-catalyzed manipulation of inactivated alkenes." Beilstein Journal of Organic Chemistry 9 (November 21, 2013): 2586–614. http://dx.doi.org/10.3762/bjoc.9.294.

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Over the recent years, the nucleophilic manipulation of inactivated carbon–carbon double bonds has gained remarkable credit in the chemical community. As a matter of fact, despite lower reactivity with respect to alkynyl and allenyl counterparts, chemical functionalization of isolated alkenes, via carbon- as well as hetero atom-based nucleophiles, would provide direct access to theoretically unlimited added value of molecular motifs. In this context, homogenous [Au(I)] and [Au(III)] catalysis continues to inspire developments within organic synthesis, providing reliable responses to this inter

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21

Yu, Linke, and Fengyu Li. "Pt2 Dimer Anchored Vertically in Defective BN Monolayer as an Efficient Catalyst for N2 Reduction: A DFT Study." Catalysts 12, no. 11 (2022): 1387. http://dx.doi.org/10.3390/catal12111387.

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The electrochemical nitrogen reduction reaction (NRR) using clean energy is considered a promising alternative to the conventional Haber–Bosch process; however, developing a highly active electrocatalyst is still a great challenge. In this study, ten metal dimers anchored in a defective boron nitride (BN) monolayer as double-atom catalysts (DACs) with reverse sandwich structures were screened for their stability and catalytic activity towards NRR by density functional theory (DFT) calculations. Among them, three DACs (Rh2⊥vb-BN, Pt2⊥vb-BN and Rh2⊥vn-BN) were confirmed to be stable and have hig

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22

David, Michèle, Jean Sauleau та Armelle Sauleau. "Époxydes α-éthyléniques et phénate de sodium: accès à des éthers phénoliques et phénols ortho-allyliques". Canadian Journal of Chemistry 63, № 9 (1985): 2449–54. http://dx.doi.org/10.1139/v85-405.

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The ring cleavage reactions of α-ethylenic epoxides by sodium phenoxide afforded a mixture of products. Problems of competitive attack by this nucleophile, at the less substituted carbon (compounds A) or at the β-ethylenic carbon atom (compounds B and C), were encountered and could be resolved by judicious choice of reaction conditions (solvents, stereochemistry of the oxiranes). The regioselectivity of the attack was dependent on the transition states, implying weak steric hindrance and a conjugation oxirane – double bond.

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23

Filippov, Andrey S., Svetlana V. Amosova, Alexander I. Albanov, and Vladimir A. Potapov. "Regioselective Synthesis of Novel Functionalized Dihydro-1,4-thiaselenin-2-ylsufanyl Derivatives under Phase Transfer Catalysis." Catalysts 12, no. 8 (2022): 889. http://dx.doi.org/10.3390/catal12080889.

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The regioselective one-pot synthesis of novel functionalized 2,3-dihydro-1,4-thiaselenin-2-ylsufanyl derivatives in high yields based on 2-bromomethyl-1,3-thiaselenole and activated alkenes was developed under phase transfer catalysis conditions. The reactions proceed under mild conditions at room temperature in a regioselective manner with the addition of sodium dihydro-1,4-thiaselenin-2-ylthiolate exclusively at the terminal carbon atom of the double bond of vinyl methyl ketone, alkylacrylates, acrylamide, acrylonitrile, divinyl sulfone, and divinyl sulfoxide. The sodium dihydro-1,4-thiasele

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24

Arnaud, R., S. Choubani, R. Subra, M. Vidal, M. Vincens, and V. Barone. "Le radical méthylènecyclopropyle: étude théorique. Chloration par t-BuOCl et réduction par (nBu)3SnH de dérivés cyclopropéniques." Canadian Journal of Chemistry 63, no. 9 (1985): 2511–21. http://dx.doi.org/10.1139/v85-416.

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The allylic chlorination of ethyl 2,3-dialkyl 2-cyclopropenecarboxylate or primary and tertiary alcohols is highly regio- and stereoselective. The halogenated methylenecyclopropane derivative only is observed. In that compound, the halogen substituent and the functional group are in a trans position with respect to the ring. The halogenated allylic compounds of methylenecyclopropane and of cyclopropene undergo reduction by (nBu)3SnH with the same stereochemistry. Products arising from ring opening are also observed. The exocyclic migration of the double bond can be related to the formation of

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25

Lo, John M. H., Robert A. Marriott, Binod R. Giri, John M. Roscoe, and Mariusz Klobukowski. "A theoretical analysis of the kinetics of the reaction of atomic bromine with tetrahydrofuran." Canadian Journal of Chemistry 88, no. 11 (2010): 1136–45. http://dx.doi.org/10.1139/v10-092.

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The kinetic behaviour for the reaction of atomic bromine with tetrahydrofuran has been analysed using the information from quantum chemical calculations. Structures and energy profiles were first obtained using density functional theory (DFT) employing the Dunning’s basis sets of triple-zeta quality, and then for an accurate energetic description, single-point calculations were carried out at the coupled-cluster with single and double excitations (CCSD) and the fourth-order Møller–Plesset (MP4(SDQ)) levels of theory. The rate coefficients and the equilibrium constants for the potential reactio

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26

Cowie, Bradley E., Gary S. Nichol, Jason B. Love, and Polly L. Arnold. "Double uranium oxo cations derived from uranyl by borane or silane reduction." Chemical Communications 54, no. 31 (2018): 3839–42. http://dx.doi.org/10.1039/c8cc00341f.

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27

Köhler, Till, Bernd Rienhoff, and Dieter Vogt. "Nickel(BiPhePhos)-Catalyzed Hydrocyanation of Styrene—Highly Increased Catalytic Activity by Optimized Operational Procedures." Catalysts 14, no. 3 (2024): 210. http://dx.doi.org/10.3390/catal14030210.

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Nitriles are versatile and highly desired chemical intermediates for a range of products. Their economic large-scale production requires highly efficient and selective synthesis. The nickel-catalyzed hydrocyanation of C=C double bonds provides such selective and 100% atom-economical access to nitriles, but the catalysts hitherto lack activity and longevity. Yet, the literature focusing on increased catalytic activity or optimized operational procedures is scarce, at the least. Here, we present a thorough investigation and optimization of operational procedures using a commercially available di

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28

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 (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 t

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29

Filkina, Maria E., Daria N. Baray, Elena K. Beloglazkina, Yuri K. Grishin, Vitaly A. Roznyatovsky, and Maxim E. Kukushkin. "Regioselective Cycloaddition of Nitrile Imines to 5-Methylidene-3-phenyl-hydantoin: Synthesis and DFT Calculations." International Journal of Molecular Sciences 24, no. 2 (2023): 1289. http://dx.doi.org/10.3390/ijms24021289.

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Nitrile imine cycloaddition to hydantoins containing an exocyclic C=C double bond has been previously described in a very limited number of examples. In this work, regioselective synthesis of spiro-pyrazoline-imidazolidine-2,4-diones based on a 1,3-dipolar cycloaddition reaction of nitrile imines to 5-methylidene-3-phenyl-hydantoin have been proposed. It was found that, regardless of the nature of the aryl substituents at the terminal C and N atoms of the C-N-N fragment of nitrile imine (electron donor or electron acceptor), cycloaddition to the 5-methylidenhydantoin exocyclic C=C bond proceed

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30

Liu, Fan, Ning Yan, Guangqi Zhu, et al. "Fe–N–C single-atom catalysts with an axial structure prepared by a new design and synthesis method for ORR." New Journal of Chemistry 45, no. 29 (2021): 13004–14. http://dx.doi.org/10.1039/d1nj01380g.

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FePc powder sublimates losing H atoms to form unstable fragments at 450 °C which self-assemble to form units with a double-layer structure. The self-assembly units are driven by argon gas at 70 °C to where the substrate is located and crystallize to form Fe-N5/C@G catalyst.

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31

Jia, Guorong, Lixia Ling, Riguang Zhang, and Baojun Wang. "The synergistic effect in the heteronuclear double-atom catalysts on CO activation: Insights from DFT calculations." Molecular Catalysis 557 (March 2024): 114005. http://dx.doi.org/10.1016/j.mcat.2024.114005.

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32

Stoyanov, Evgenii S., Irina Yu Bagryanskaya, and Irina V. Stoyanova. "Substitution of H Atoms in Unsaturated (Vinyl-Type) Carbocations by Cl or O Atoms." International Journal of Molecular Sciences 24, no. 13 (2023): 10734. http://dx.doi.org/10.3390/ijms241310734.

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Introduction of Cl and O atoms into C4-vinyl carbocations was studied by X-ray diffraction analysis and IR spectroscopy. Chlorine atoms are weak electron acceptors in ordinary molecules but, within vinyl carbocations, manifest themselves as strong electron donors that accept a positive charge. The attachment of a Cl atom directly to a C=C bond leads to an increase in the e-density on it, exceeding that of the common double bond. The positive charge should be concentrated on the Cl atom, and weak δ− may appear on the C=C bond. More distant attachment of the Cl atom, e.g., to a C atom adjacent t

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33

Wang, Mei Han, Hao Lei, Jia Xing Wen, et al. "Research Progress in Gasochromics Mechanism of Tungsten Oxide Thin Films." Advanced Materials Research 1070-1072 (December 2014): 471–74. http://dx.doi.org/10.4028/www.scientific.net/amr.1070-1072.471.

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The gasochromic effect and its potential applications of tungsten oxide (WO3) thin films are introduced. The research progress in gasochromics mechanism of WO3films is reviewed and various mechanism models are summarized and discussed. The double injection model, oxygen vacancy diffusion model and localized water molecules model are extensively used to explain the gasochromic coloration of WO3films. A perspective on the gasochromics mechanism development of WO3films is tended to fabricate WO3film with single crystal and regular structure, which may simply the quantitative characterizations ind

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34

Jewell, Deborah Rae, Lukose Mathew, and John Warkentin. "Rate constant for chlorine abstraction from CCl4 by the 5-hexenyl radical." Canadian Journal of Chemistry 65, no. 2 (1987): 311–15. http://dx.doi.org/10.1139/v87-052.

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Cyclization of the 5-hexenyl free radical to the cyclopentylmethyl free radical was used to clock chlorine atom abstraction by 5-hexenyl from carbon tetrachloride in solution. The source of 5-hexenyl radicals was 5-hexenyl[1-hydroxy-1-methyl-ethyl]diazene ((CH3)2C(OH)N=N(CH2)4CH=CH2), which decomposes thermally in CCl4 by a radical chain mechanism to afford chloroform, acetone, nitrogen, 6-chloro-1-hexene, cyclopentylchloromethane, 1-hexene, and methylcyclopentane as primary products. 6-Chloro-1-hexene is converted, in part, to a secondary product, 1,1,1,3,7-pentachloroheptane, by radical chai

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35

Wel, Hans van der, Nico M. M. Nibbering, and Margaret M. Kayser. "A gas phase study of the regioselective BH4− reduction of some 2-substituted maleic anhydrides." Canadian Journal of Chemistry 66, no. 10 (1988): 2587–94. http://dx.doi.org/10.1139/v88-406.

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Gas phase ion/molecule reactions in a Fourier transform ion cyclotron resonance mass spectrometer have been carried out for reductions of isotopically labelled citraconic (methylmaleic), phenylmaleic, and ethoxymaleic anhydrides by BH4−. In citraconic anhydride the carbonyl group neighbouring the methyl substituent is reduced preferentially in agreement with the ab initio calculations, which show the higher LUMO coefficients at this site. Hydride ion transfer to the olefinic double bond occurs as well; however, in that case no preference for either of the carbon atoms is observed. In phenylmal

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36

Daloze, D., J. C. Braekman, P. Vanhecke, J. L. Boevé, and J. M. Pasteels. "Long chain electrophilic contact poisons from the Dufour's gland of the ant Crematogasterscutellaris (Hymenoptera, Myrmicinae)." Canadian Journal of Chemistry 65, no. 2 (1987): 432–36. http://dx.doi.org/10.1139/v87-073.

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The Dufour's gland secretion of C. scutellaris contains a series of C23 long chain derivatives characterized by the presence of a cross-conjugated dienone linked to either a primary acetate, an aldehyde, or a carboxylic acid function. These compounds further differ from each other by the degree of unsaturation and (or) the position of an isolated double bond in the carbon atom chain. A combination of spectroscopic data and chemical degradations led to structures 1a–c, 2a–c, and 5a–c for the major components of the secretion. The highly electrophilic character of these compounds accounts for th

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37

Mironenko, Roman M., Elina R. Saybulina, Liudmila N. Stepanova, et al. "Sustainable Hydrogenation of Vinyl Derivatives Using Pd/C Catalysts." Catalysts 11, no. 2 (2021): 179. http://dx.doi.org/10.3390/catal11020179.

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The hydrogenation of unsaturated double bonds with molecular hydrogen is an efficient atom-economic approach to the production of a wide range of fine chemicals. In contrast to a number of reducing reagents typically involved in organic synthesis, hydrogenation with H2 is much more sustainable since it does not produce wastes (i.e., reducing reagent residues). However, its full sustainable potential may be achieved only in the case of easily separable catalysts and high reaction selectivity. In this work, various Pd/C catalysts were used for the liquid-phase hydrogenation of O-, S-, and N-viny

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38

Robinson, E. A. "The duodecet rule: Part 3. Fluoro species of the third period elements." Canadian Journal of Chemistry 70, no. 6 (1992): 1696–705. http://dx.doi.org/10.1139/v92-213.

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On the basis of the suggested new value of 54 pm for the single bond covalent radius of fluorine, the previously established duodecetrule for period 3 elements in molecular species with highly electronegative ligands is extended to fluorides. It is shown, for species such as SiF4, (F3Si)2O, F3SiNH2, F3PO, and PF5, that the observed bond lengths are consistent with significant partial double bonding involving all the ligands, including fluorine, and with a total of six electron pairs in the valence shell of the central atom. Empirical rules based on d/d1, the ratio of an observed bond length to

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39

Zhang, Jin, and Wei An. "Single-, double-, and triple-atom catalysts on graphene-like C₂N enable electrocatalytic nitrogen reduction: insight from first principles." Catalysis Science & Technology 12, no. 8 (2022): 2604–17. http://dx.doi.org/10.1039/d1cy02254g.

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The *NHx intermediates on Mn@C2N are highly stable for n = 3 and unstable for n = 1, rendering Mn@C2N as the optimal candidate for driving the eNRR owing to its moderate binding with NHx (x = 0, 1, 2, 3).

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40

Yang, Weijie, Binghui Zhou, Yongqian Zhang, et al. "A novel low-temperature Fe-Fe double-atom catalyst for a “fast SCR” reaction." Molecular Catalysis 533 (December 2022): 112769. http://dx.doi.org/10.1016/j.mcat.2022.112769.

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Bax, Ben, Chun-wa Chung, and Colin Edge. "Getting the chemistry right: protonation, tautomers and the importance of H atoms in biological chemistry." Acta Crystallographica Section D Structural Biology 73, no. 2 (2017): 131–40. http://dx.doi.org/10.1107/s2059798316020283.

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There are more H atoms than any other type of atom in an X-ray crystal structure of a protein–ligand complex, but as H atoms only have one electron they diffract X-rays weakly and are `hard to see'. The positions of many H atoms can be inferred by our chemical knowledge, and such H atoms can be added with confidence in `riding positions'. For some chemical groups, however, there is more ambiguity over the possible hydrogen placements, for example hydroxyls and groups that can exist in multiple protonation states or tautomeric forms. This ambiguity is far from rare, since about 25% of drugs hav

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Duncombe, Bridgette J., Lijlijana Pukar, Bohan Wu, and Anthony J. Stace. "Gas-phase experiments on the chemistry and coordination of Zn(II) by aprotic solvent molecules." Canadian Journal of Chemistry 83, no. 11 (2005): 1994–2004. http://dx.doi.org/10.1139/v05-203.

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Experiments have been performed in the gas phase on a series of doubly charged zincligand complexes to elucidate their solvation structure and available fragmentation pathways. Production of such complexes was achieved by the formation of neutral argonligand clusters followed by the subsequent addition of a single zinc atom using a pickup technique. Multiply charged ions were then produced by electron impact within a high resolution, double-focusing mass spectrometer. Studies have been undertaken on a number of zinc(II) aprotic solvent complexes including those consisting of argon and carb

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Yang, Shaowei, Chen Wu, Jinhui Wang, et al. "Metal Single-Atom and Nanoparticle Double-Active-Site Relay Catalysts: Design, Preparation, and Application to the Oxidation of 5-Hydroxymethylfurfural." ACS Catalysis 12, no. 2 (2022): 971–81. http://dx.doi.org/10.1021/acscatal.1c05236.

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44

Powell, Donald A., William S. York, Herman van Halbeek, Joseph T. Etse, Alexander I. Gray, and Peter G. Waterman. "Structural characterization, by two-dimensional NMR spectroscopy and fast-atom-bombardment mass spectrometry, of a highly acylated trirhamnoside from Mezzettialeptopoda (Annonaceae)." Canadian Journal of Chemistry 68, no. 7 (1990): 1044–50. http://dx.doi.org/10.1139/v90-163.

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The structure of Mezzettiaside 3, a highly acylated trisaccharide obtained from the stem bark of Mezzettialeptopoda, was determined by a combination of double-quantum-filtered {1H,1H} correlation spectroscopy, two-dimensional homonuclear Hartmann–Hahn, and 1H-detected {1H,13C} one-bond and multiple-bond shift correlation nuclear magnetic resonance experiments, in conjunction with fast-atom-bombardment mass spectrometry. Mezzettiaside 3 was found to be the α-(n-octyl)glycoside of 3,4-di-O-acetyl-L-rhamnopyranosyl-α(1 → 3)-2,4-di-O-acetyl-L-rhamnopyranosyl-α(1 → 3)-4-O-hexanoyl-L-rhamnopyranose.

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Tachikawa, Hiroto. "SN2 and SN2′ reaction dynamics of cyclopropenyl chloride with halide ion A direct ab initio molecular dynamics (MD) study." Canadian Journal of Chemistry 83, no. 9 (2005): 1597–605. http://dx.doi.org/10.1139/v05-176.

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Direct ab initio molecular dynamics (MD) calculations have been carried out for the reaction of cyclopropenyl chloride with halide ion (F) (F + (CH)3Cl → F(CH)3 + Cl) in gas phase. Both SN2 and SN2′ channels were found as product channels. These channels are strongly dependent on the collision angle of F to the target (CH)3Cl molecule. The collision at one of the carbon atoms of the C=C double bond leads to the SN2′ reaction channel; whereas the collision at the methylene carbon atom leads to the SN2 reaction channel. The reactions proceed via a direct mechanism without long-lived complexe

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Andrada, Diego M., Nicole Holzmann, and Gernot Frenking. "Bonding analysis of ylidone complexes EL2 (E = C–Pb) with phosphine and carbene ligands L." Canadian Journal of Chemistry 94, no. 12 (2016): 1006–14. http://dx.doi.org/10.1139/cjc-2016-0263.

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Quantum chemical calculations using DFT and ab initio methods have been carried out of the compounds EL2 with atoms E = C–Pb and the ligands L = PPh3, N-heterocyclic carbene (NHC), bicyclic NHC, and cyclic alkyl-amino carbene (cAAC). The equilibrium structures are reported and the bonding situation was analyzed with a variety of charge- and energy decomposition methods. Some of the molecules are experimentally known, but most molecules have not yet been prepared. The bonding analysis suggests that all but one molecule should be considered as ylidones that possess dative bonds L→E←L. The sole e

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Kresge, A. J., M. Leibovitch, and K. R. Kopecky. "Acid-catalyzed hydrolysis of tetramethoxyethene in aqueous solution. Initial state stabilization by the methoxy groups." Canadian Journal of Chemistry 68, no. 10 (1990): 1786–90. http://dx.doi.org/10.1139/v90-278.

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The acid-catalyzed hydrolysis of tetramethoxyethene to methyl dimethoxyacetate in aqueous solution at 25 °C was found to occur with the hydronium-ion catalytic coefficient [Formula: see text], to give the solvent isotope effect [Formula: see text], and to provide a Brønsted relation based upon six carboxylic acids with the exponent α = 0.42. These data indicate that the reaction proceeds via rate-determining proton transfer from the catalyzing acid to an olefinic carbon atom of the substrate. They also show tetramethoxyethene to be 1.0 × 106 times less reactive than 1,1-dimethoxyethene (ketene

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Collin, Guy J., та Hélène Deslauriers. "L'isomérisation de radicaux insaturés. II. Les radicaux α-éthallyles et α,γ-diméthallyles formés dans la photolyse de l'hexène-3 et du méthyl-4-pentène-2 à 147,0 et 184,9 nm". Canadian Journal of Chemistry 63, № 4 (1985): 944–50. http://dx.doi.org/10.1139/v85-157.

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The photolysis of cis-3-hexene and 4-methyl-cis-2-pentene has been studied at 147.0 and 184.9 nm. The fragmentation pattern of the photoexcited molecule is normal: it requires, mainly, the split of a C—C bond located in the β position relative to the double bond [Formula: see text]. Some α(C—C), β(C—H), and α(C—H) primary splits complete this mechanism. The formation of α-ethallyl and α,γ-dimethallyl radicals is important in 3-hexene and 4-methyl-2-pentene, respectively. An isomerization process, involving these two radicals, is necessary to explain the formation of part of the 1,3-pentadiene

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Zhang, Hailong, Romain Carlino, Régis Guillot, Richard Gil, Sophie Bezzenine, and Jérôme Hannedouche. "Substrate-Dependent Selectivity in Sc(OTf)3-Catalyzed Cyclization of Alkenoic Acids and N-Protected Alkenamides." Catalysts 12, no. 11 (2022): 1481. http://dx.doi.org/10.3390/catal12111481.

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Five- and six-membered ring lactones and lactams are ubiquitous frameworks in various natural and synthetic molecules and are key building blocks in organic synthesis. Catalytic addition of an O-H or N-H bond across an unactivated C–C double bond is an appealing approach to rapidly access such highly valuable N- and O-containing skeletons in a waste-free and 100% atom efficient process. Herein, we report, for the first time, the efficient and high-yield cyclization of δ/ε-alkenoic acids and N-protected δ-alkenamides catalyzedby practical and easily accessible Lewis acid scandium(III) triflate

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Ozeryanskii, Valery A., Ekaterina V. Kolupaeva та Alexander F. Pozharskii. "N-Methylated 1,8-Diaminonaphthalenes as Bifunctional Nucleophiles in Reactions with α,ω-Dihalogenoalkanes: A Facile Route to Heterocyclic and Double Proton Sponges". Synthesis 52, № 22 (2020): 3427–38. http://dx.doi.org/10.1055/s-0040-1707079.

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The reaction of 1-dimethylamino-8-(methylamino)naphthalene with 1,3-dibromopropane chemoselectively leads to the product of N,N′-heterocyclization, while in the case of 1,4-dibromobutane and 1,2-bis(bromomethyl)benzene the process results in heterocyclization onto the same nitrogen atom with the formation of previously unknown 1-dimethylamino-8-pyrrolidino- and 1-dimethylamino-8-isoindolino-naphthalenes. The same reactions conducted without adding any auxiliary base lead to the formation of N,N′-linked double proton sponges as a new type of polynitrogen organic receptor. Proceeding as a sequen

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