Log in

Relevant bibliographies by topics / Electrophilic reactivity / Journal articles

To see the other types of publications on this topic, follow the link: Electrophilic reactivity.

Journal articles on the topic 'Electrophilic reactivity'

Author: Grafiati

Published: 5 June 2025

Last updated: 1 August 2025

Create a spot-on reference in APA, MLA, Chicago, Harvard, and other styles

Select a source type:

Consult the top 50 journal articles for your research on the topic 'Electrophilic reactivity.'

Next to every source in the list of references, there is an 'Add to bibliography' button. Press on it, and we will generate automatically the bibliographic reference to the chosen work in the citation style you need: APA, MLA, Harvard, Chicago, Vancouver, etc.

You can also download the full text of the academic publication as pdf and read online its abstract whenever available in the metadata.

Browse journal articles on a wide variety of disciplines and organise your bibliography correctly.

1

Bahia, Parmvir K., Thomas A. Parks, Katherine R. Stanford, et al. "The exceptionally high reactivity of Cys 621 is critical for electrophilic activation of the sensory nerve ion channel TRPA1." Journal of General Physiology 147, no. 6 (2016): 451–65. http://dx.doi.org/10.1085/jgp.201611581.

Full text

Abstract:

Activation of the sensory nerve ion channel TRPA1 by electrophiles is the key mechanism that initiates nociceptive signaling, and leads to defensive reflexes and avoidance behaviors, during oxidative stress in mammals. TRPA1 is rapidly activated by subtoxic levels of electrophiles, but it is unclear how TRPA1 outcompetes cellular antioxidants that protect cytosolic proteins from electrophiles. Here, using physiologically relevant exposures, we demonstrate that electrophiles react with cysteine residues on mammalian TRPA1 at rates that exceed the reactivity of typical cysteines by 6,000-fold an

APA, Harvard, Vancouver, ISO, and other styles

2

Gruber, Stefan, Simon M. Ametamey, and Roger Schibli. "Unexpected reactivity of cyclic perfluorinated iodanes with electrophiles." Chemical Communications 54, no. 65 (2018): 8999–9002. http://dx.doi.org/10.1039/c8cc04558e.

Full text

APA, Harvard, Vancouver, ISO, and other styles

3

Rousseaux, Sophie, and L. Mills. "Electrophilic Metal Homoenolates and Their Application in the Synthesis of Cyclopropylamines." Synlett 29, no. 06 (2018): 683–88. http://dx.doi.org/10.1055/s-0036-1591536.

Full text

Abstract:

Since their discovery, metal homoenolates have been widely explored as carbon-based nucleophiles for the β-functionalization of carbonyl derivatives. Only recently has it been reported that metal homoenolates can react as carbonyl electrophiles. In this context, we have recently discovered that cyclopropylamines can be prepared from cyclopropanols via zinc homoenolate intermediates. This Synpacts article will present an overview of the reactivity of homoenolates and our strategy to employ these intermediates for the synthesis of cyclopropylamines. Key mechanistic observations and their influ

APA, Harvard, Vancouver, ISO, and other styles

4

Higdon, Ashlee, Anne R. Diers, Joo Yeun Oh, Aimee Landar, and Victor M. Darley-Usmar. "Cell signalling by reactive lipid species: new concepts and molecular mechanisms." Biochemical Journal 442, no. 3 (2012): 453–64. http://dx.doi.org/10.1042/bj20111752.

Full text

Abstract:

The process of lipid peroxidation is widespread in biology and is mediated through both enzymatic and non-enzymatic pathways. A significant proportion of the oxidized lipid products are electrophilic in nature, the RLS (reactive lipid species), and react with cellular nucleophiles such as the amino acids cysteine, lysine and histidine. Cell signalling by electrophiles appears to be limited to the modification of cysteine residues in proteins, whereas non-specific toxic effects involve modification of other nucleophiles. RLS have been found to participate in several physiological pathways inclu

APA, Harvard, Vancouver, ISO, and other styles

5

Roberts, D. W., and A. O. Aptula. "Electrophilic Reactivity and Skin Sensitization Potency of SNAr Electrophiles." Chemical Research in Toxicology 27, no. 2 (2014): 240–46. http://dx.doi.org/10.1021/tx400355n.

Full text

APA, Harvard, Vancouver, ISO, and other styles

6

Borodina, O., A. Novikov, G. Zyryanov, and E. Bartashevich. "Theoretical evaluation of phenyl-substituted aziridines, azirines and epoxides reactivity." Bulletin of the South Ural State University series "Chemistry" 15, no. 4 (2023): 149–59. http://dx.doi.org/10.14529/chem230406.

Full text

Abstract:

The reactivity of three-membered heterocycles such as phenyl-substituted aziridines, azirines, epoxides was studied in comparison with styrenes, azomethines and carbonyl com-pounds which are most often used in organic synthesis in nucleophilic and electrophilic reactions. In accordance with electronic reactivity indices of nucleophilicity and electrophilicity calculated on the base of DFT approach, the substituted molecules of azirines, aziridines, and epoxides ex-hibit the similar reactivity to aldehydes and styrenes. In all cases, our predictions were checked against the experimental observa

APA, Harvard, Vancouver, ISO, and other styles

7

Verhé, R., N. De Kimpe, L. De Buyck, D. Courtheyn, L. van Caenegem, and N. Schamp. "Reactivity of Electrophilic Allyl Halides." Bulletin des Sociétés Chimiques Belges 92, no. 4 (2010): 371–96. http://dx.doi.org/10.1002/bscb.19830920407.

Full text

APA, Harvard, Vancouver, ISO, and other styles

8

Tabolin, A. A., A. Yu Sukhorukov та S. L. Ioffe. "α‐Electrophilic Reactivity of Nitronates". Chemical Record 18, № 10 (2018): 1489–500. http://dx.doi.org/10.1002/tcr.201800009.

Full text

APA, Harvard, Vancouver, ISO, and other styles

9

Sjoberg, Per, Jane S. Murray, Tore Brinck, and Peter Politzer. "Average local ionization energies on the molecular surfaces of aromatic systems as guides to chemical reactivity." Canadian Journal of Chemistry 68, no. 8 (1990): 1440–43. http://dx.doi.org/10.1139/v90-220.

Full text

Abstract:

The average ionization energy, [Formula: see text], is introduced and is demonstrated to be useful as a guide to chemical reactivity in aromatic systems. [Formula: see text] is rigorously defined within the framework of self-consistent-field molecular orbital (SCF-MO) theory and can be interpreted as the average energy needed to ionize an electron at any point in the space of a molecule. An abinitio SCF-MO approach has been used to calculate [Formula: see text] at the 6-31G* level, using STO-3G optimized geometries. [Formula: see text] has been computed on molecular surfaces defined by the con

APA, Harvard, Vancouver, ISO, and other styles

10

Enchev, D. D. "Allenephosphonic phosphine oxides in reactions with electrophilic reagents." Acta Scientifica Naturalis 5, no. 1 (2018): 17–23. http://dx.doi.org/10.2478/asn-2018-0003.

Full text

Abstract:

AbstractThe reactivity of the titled compounds towards electrophilic reagents has been investigated and new experimental evidences for the mechanism of the electrophilic addition reactions to 1,2-alkadienephosphonates have been reported

APA, Harvard, Vancouver, ISO, and other styles

11

Wen, Jing Ya. "Activity and Reactivity Analysis of 4,4'-Dihydroxydiphenyl ether in Water Environment Based on Theoretical Calculation." Advanced Materials Research 1030-1032 (September 2014): 12–15. http://dx.doi.org/10.4028/www.scientific.net/amr.1030-1032.12.

Full text

Abstract:

Using the PCM/B3LYP method with the 6-31+G(d,p) basis set by Gaussian 09, the configuration of 4,4'-dihydroxydiphenyl ether in water was optimized, then the distribution of electrostatic potential, frontier molecule orbital (energy gap for transition) and reactivity descriptors were obtained by calculation and graphical analysis to analyze the activity and reactivity of 4,4'-dihydroxydiphenyl ether in water environment. The results have shown that: the 4,4'-dihydroxydiphenyl ether is found to be useful to both bond electrophilic and electrophobic group in water, especially the electrophilic on

APA, Harvard, Vancouver, ISO, and other styles

12

Vichard, Dominique, Taoufik Boubaker, François Terrier, Marie-José Pouet, Julian M. Dust та Erwin Buncel. "The versatile reactivity of 2-aryl-4,6-dinitrobenzotriazole 1-oxides in Diels-Alder type condensations and in σ-complexation - A relationship between superelectrophilicity and pericyclic reactivity". Canadian Journal of Chemistry 79, № 11 (2001): 1617–23. http://dx.doi.org/10.1139/v01-020.

Full text

Abstract:

A two-pronged study of a series of 2-aryl-4,6-dinitrobenzotriazole 1-oxide substrates (2ac) is reported: DielsAlder type pericyclic reactivity and covalent hydration to yield Meisenheimer type hydroxy anionic σ-adducts. The most activated benzotriazole 1-oxide 2a is found to exhibit both dienophilic and heterodienic behaviour on treatment with cyclopentadiene, providing a highly functionalized stereoselective diadduct (7). This diadduct is shown to be the result of two consecutive inverse demand DielsAlder condensations proceeding through the endo mode with a trans addition of two cyclopent

APA, Harvard, Vancouver, ISO, and other styles

13

Rozatian, Neshat, Ian W. Ashworth, Graham Sandford, and David R. W. Hodgson. "A quantitative reactivity scale for electrophilic fluorinating reagents." Chemical Science 9, no. 46 (2018): 8692–702. http://dx.doi.org/10.1039/c8sc03596b.

Full text

APA, Harvard, Vancouver, ISO, and other styles

14

Mendoza-Huizar, Luis Humberto. "Chemical Reactivity of Isoproturon, Diuron, Linuron, and Chlorotoluron Herbicides in Aqueous Phase: A Theoretical Quantum Study Employing Global and Local Reactivity Descriptors." Journal of Chemistry 2015 (2015): 1–9. http://dx.doi.org/10.1155/2015/751527.

Full text

Abstract:

We have calculated global and local DFT reactivity descriptors for isoproturon, diuron, linuron, and chlorotoluron herbicides at the MP2/6-311++G(2d,2p) level of theory. The results suggest that, in aqueous conditions, chlorotoluron, linuron, and diuron herbicides may be degraded by elimination of urea moiety through electrophilic attacks. On the other hand, electrophilic, nucleophilic, and free radical attacks on isoproturon may cause the elimination of isopropyl fragment.

APA, Harvard, Vancouver, ISO, and other styles

15

Altundas, Bilal, John-Paul R. Marrazzo, and Fraser F. Fleming. "Metalated isocyanides: formation, structure, and reactivity." Organic & Biomolecular Chemistry 18, no. 33 (2020): 6467–82. http://dx.doi.org/10.1039/d0ob01340d.

Full text

Abstract:

This review surveys the formation, structure, and properties of metalated isocyanides, a synthetic multi-tool with nucleophilic and electrophilic sites, providing a powerful approach to rapidly access complex molecules.

APA, Harvard, Vancouver, ISO, and other styles

16

Frau, Juan, and Daniel Glossman-Mitnik. "Local Molecular Reactivity of the Colored Dansylglycine in Water and Dioxane Studied through Conceptual DFT." Journal of Chemistry 2018 (July 15, 2018): 1–7. http://dx.doi.org/10.1155/2018/3172412.

Full text

Abstract:

This study evaluated a fixed long-range corrected range-separated hybrid (RSH) density functional associated with the Def2TZVP basis set alongside the SMD solvation model for the computation of the structure, molecular properties, and chemical reactivity of the M8 intermediate melanoidin pigment in the presence of water and dioxane. The preference of the active sites pertinent to radical, nucleophilic, and electrophilic attacks is made through linking them with the electrophilic and nucleophilic Parr functions, Fukui function indices, and condensed dual descriptor which are chemical reactivity

APA, Harvard, Vancouver, ISO, and other styles

17

Isaia, Francesco, Maria Carla Aragoni, Massimiliano Arca, et al. "Zinc(ii)-methimazole complexes: synthesis and reactivity." Dalton Transactions 44, no. 21 (2015): 9805–14. http://dx.doi.org/10.1039/c5dt00917k.

Full text

APA, Harvard, Vancouver, ISO, and other styles

18

Ehinger, Christian, Christopher P. Gordon, and Christophe Copéret. "Oxygen transfer in electrophilic epoxidation probed by 17O NMR: differentiating between oxidants and role of spectator metal oxo." Chemical Science 10, no. 6 (2019): 1786–95. http://dx.doi.org/10.1039/c8sc04868a.

Full text

APA, Harvard, Vancouver, ISO, and other styles

19

Gravel, Denis, та Marc Labelle. "The γ-alkylation of cyclic β-ketoesters via their enamine derivatives". Canadian Journal of Chemistry 63, № 7 (1985): 1874–83. http://dx.doi.org/10.1139/v85-311.

Full text

Abstract:

The γ-alkylation – functionalization of cyclic β-ketoesters via their enamine derivatives is discussed with particular emphasis on their preparation from β-ketoesters and their reaction with various electrophiles such as electrophilic olefins, halogenoïds, and allylic and benzylic halides. Although the amine ring size does not appear to affect reactivity to a great extent, the reaction is very sensitive to β-ketoester ring size, with six-membered rings giving the best results. In the latter case the alkylation–functionalization is general and specific to the γ-position and therefore provides a

APA, Harvard, Vancouver, ISO, and other styles

20

Still, Ian W. J., Donald V. Frazer, Donna K. T. Hutchinson та Jeffery F. Sawyer. "The synthesis and reactivity of α-oxosulfines". Canadian Journal of Chemistry 67, № 3 (1989): 369–81. http://dx.doi.org/10.1139/v89-060.

Full text

Abstract:

Thiochroman-4-one and cyclohexanone have been converted into the corresponding α-oxosulfines and the behaviour of these reactive intermediates with a range of alkenes and alkynes has been examined. In contrast to some earlier work, the major reaction pathway does not involve formation of the initially expected Diels–Alder adducts but instead a series of adducts involving electrophilic addition to the alkene or alkyne, with concomitant deoxygenation and incorporation of chlorine. The structures of these adducts have been determined by the usual spectroscopic means and, in two representative cas

APA, Harvard, Vancouver, ISO, and other styles

21

Enchev, Dobromir D. "Synthesis and properties of N-alkyl(phenyl)amido-O-methyl-1,2-alkadienephosphonates." Acta Scientifica Naturalis 4, no. 1 (2017): 6–12. http://dx.doi.org/10.1515/asn-2017-0002.

Full text

APA, Harvard, Vancouver, ISO, and other styles

22

Sankaralingam, Muniyandi, So Hyun Jeon, Yong-Min Lee та ін. "An amphoteric reactivity of a mixed-valent bis(μ-oxo)dimanganese(iii,iv) complex acting as an electrophile and a nucleophile". Dalton Transactions 45, № 1 (2016): 376–83. http://dx.doi.org/10.1039/c5dt04292e.

Full text

APA, Harvard, Vancouver, ISO, and other styles

23

Li, Chengqiu, Pingliang Long, Haopeng Wu, Hongquan Yin, and Fu-Xue Chen. "N-Thiocyanato-dibenzenesulfonimide: a new electrophilic thiocyanating reagent with enhanced reactivity." Organic & Biomolecular Chemistry 17, no. 30 (2019): 7131–34. http://dx.doi.org/10.1039/c9ob01340g.

Full text

APA, Harvard, Vancouver, ISO, and other styles

24

De Munno, Angela, Francesco Lucchesini, Nevio Picci, Marco Pocci, Angela De Munno, and Vincenzo Bertini. "Reactivity of Isoselenazole Derivatives towards Electrophilic Reagents." HETEROCYCLES 27, no. 10 (1988): 2431. http://dx.doi.org/10.3987/com-88-4661.

Full text

APA, Harvard, Vancouver, ISO, and other styles

25

Pike, Robert D., та Dwight A. Sweigart. "Electrophilic reactivity of coordinated cyclic π-hydrocarbons". Coordination Chemistry Reviews 187, № 1 (1999): 183–222. http://dx.doi.org/10.1016/s0010-8545(98)00231-8.

Full text

APA, Harvard, Vancouver, ISO, and other styles

26

Bardin, V. V., T. Fiefhaus, H. J. Frohn, et al. "The reactivity of the electrophilic cation [C6F5Xe]+." Journal of Fluorine Chemistry 71, no. 2 (1995): 183–84. http://dx.doi.org/10.1016/0022-1139(94)06015-e.

Full text

APA, Harvard, Vancouver, ISO, and other styles

27

Keumi, Takashi, Naoto Tomioka, Kozo Hamanaka, et al. "Positional reactivity of dibenzofuran in electrophilic substitutions." Journal of Organic Chemistry 56, no. 15 (1991): 4671–77. http://dx.doi.org/10.1021/jo00015a020.

Full text

APA, Harvard, Vancouver, ISO, and other styles

28

Matsuura, Kazunori, Yasuo Kimura, Hisakazu Takahashi, et al. "Positional Reactivity of Acylpolymethylbenzenes in Electrophilic Substitution." Bulletin of the Chemical Society of Japan 67, no. 3 (1994): 757–65. http://dx.doi.org/10.1246/bcsj.67.757.

Full text

APA, Harvard, Vancouver, ISO, and other styles

29

Nagaraja, C. M., K. S. Naidu, Munirathinam Nethaji, and Balaji R. Jagirdar. "Reactivity studies of highly electrophilic ruthenium complexes." Inorganica Chimica Acta 363, no. 12 (2010): 3017–22. http://dx.doi.org/10.1016/j.ica.2010.03.018.

Full text

APA, Harvard, Vancouver, ISO, and other styles

30

Eckert-Maksić, Mirjana, Zoran Glasovac, Zvonimir B. Maksić, and Irena Zrinski. "Electrophilic reactivity in anti-Mills-Nixon systems." Journal of Molecular Structure: THEOCHEM 366, no. 3 (1996): 173–83. http://dx.doi.org/10.1016/0166-1280(96)04515-0.

Full text

APA, Harvard, Vancouver, ISO, and other styles

31

Chipinda, Itai, Justin M. Hettick, and Paul D. Siegel. "Haptenation: Chemical Reactivity and Protein Binding." Journal of Allergy 2011 (June 30, 2011): 1–11. http://dx.doi.org/10.1155/2011/839682.

Full text

Abstract:

Low molecular weight chemical (LMW) allergens are commonly referred to as haptens. Haptens must complex with proteins to be recognized by the immune system. The majority of occupationally related haptens are reactive, electrophilic chemicals, or are metabolized to reactive metabolites that form covalent bonds with nucleophilic centers on proteins. Nonelectrophilic protein binding may occur through disulfide exchange, coordinate covalent binding onto metal ions on metalloproteins or of metal allergens, themselves, to the major histocompatibility complex. Recent chemical reactivity kinetic studi

APA, Harvard, Vancouver, ISO, and other styles

32

Hollingsworth, Thilini S., Ryan L. Hollingsworth, Richard L. Lord, and Stanislav Groysman. "Cooperative bimetallic reactivity of a heterodinuclear molybdenum–copper model of Mo–Cu CODH." Dalton Transactions 47, no. 30 (2018): 10017–24. http://dx.doi.org/10.1039/c8dt02323a.

Full text

APA, Harvard, Vancouver, ISO, and other styles

33

Pfeifer, Verena, Travis E. Jones, Sabine Wrabetz, et al. "Reactive oxygen species in iridium-based OER catalysts." Chemical Science 7, no. 11 (2016): 6791–95. http://dx.doi.org/10.1039/c6sc01860b.

Full text

APA, Harvard, Vancouver, ISO, and other styles

34

Keeley, A., P. Ábrányi-Balogh, and G. M. Keserű. "Design and characterization of a heterocyclic electrophilic fragment library for the discovery of cysteine-targeted covalent inhibitors." MedChemComm 10, no. 2 (2019): 263–67. http://dx.doi.org/10.1039/c8md00327k.

Full text

APA, Harvard, Vancouver, ISO, and other styles

35

Kripli, Balázs, Miklós Szávuly, Flóra Viktória Csendes та József Kaizer. "Functional models of nonheme diiron enzymes: reactivity of the μ-oxo-μ-1,2-peroxo-diiron(iii) intermediate in electrophilic and nucleophilic reactions". Dalton Transactions 49, № 6 (2020): 1742–46. http://dx.doi.org/10.1039/c9dt04551a.

Full text

APA, Harvard, Vancouver, ISO, and other styles

36

Bédé, Lucie A., Mawa Koné, Guy R. M. Koné, Simplice C. S. Ouattara, Lamoussa Ouattara, and El Hadji S. Bamba. "Tautomeric Equilibrium Modeling: Stability and Reactivity of Benzothiazole and Derivatives." International Journal of Chemistry 11, no. 1 (2019): 84. http://dx.doi.org/10.5539/ijc.v11n1p84.

Full text

Abstract:

Benzothiazoles are organic compounds with multiple biological activities. Due to their biological interests, these are synthesized on a large scale at the industrial level and used in various fields. Their release into waters causes environmental problems which leads to public health problems. Finding solution which can help for their degradation become necessary.   That is the reason why a theoretical study of the reactivity of five benzothiazole derivatives has been initiated in order to understand some aspect of their biodegradation.   The calculations were carried o

APA, Harvard, Vancouver, ISO, and other styles

37

Um, Ik-Hwan, Ji-Youn Lee, Sun-Young Bae та Erwin Buncel. "Effect of modification of the electrophilic center on the α effect". Canadian Journal of Chemistry 83, № 9 (2005): 1365–71. http://dx.doi.org/10.1139/v05-157.

Full text

Abstract:

We report on a nucleophilic study of esters R-C(=X)-Y-Ar in which the electrophilic center has been modified by replacing O by S in the leaving group or carbonyl center: 4-nitrophenyl acetate (1), S-4-nitrophenyl thioacetate (2), 4-nitrophenyl benzoate (3), and O-4-nitrophenyl thionobenzoate (4). The studies include O and S nucleophiles as well as α nucleophiles in H2O at 25.0 ± 0.1 °C. The sulfur nucleophile (4-chlorothiophenoxide, 4-ClPhS) exhibits significant enhanced reactivity for the reactions with thiol and thione esters 2 and 4 compared with their oxygen analogues 1 and 3. On the co

APA, Harvard, Vancouver, ISO, and other styles

38

Deka, Ajanta. "Preferential Sites for Adsorption of CO on Au6 Clusters Using Density Functional Theory Based Reactivity Descriptors." Journal of Nanoscience and Nanotechnology 20, no. 8 (2020): 5288–93. http://dx.doi.org/10.1166/jnn.2020.18531.

Full text

Abstract:

Nanoarchitectonics of neutral Au6 cluster upon addition and removal of one electron have been studied using density functional based reactivity descriptors. We studied the response of various sites of cationic, neutral and anionic Au6 clusters towards impending electrophilic and nucleophilic attacks using DFT based local reactivity descriptors, viz, Fukui function for nucleophilic attack f+. Fukui function for electrophilic attack f−, relative nucleophilicity f+/f− and relative electrophilicity f+/f−. Based on these parameters different types of unique atoms have been identified for each clust

APA, Harvard, Vancouver, ISO, and other styles

39

Mendoza-Huizar, Luis. "A DFT study of the chemical reactivity of thiobencarb and its oxidized derivatives in aqueous phase." Journal of the Serbian Chemical Society 83, no. 9 (2018): 981–93. http://dx.doi.org/10.2298/jsc170927034m.

Full text

Abstract:

In the present work, the global and local reactivity of S-(4-chlorobenzyl)- N,N-diethylthiocarbamate (TB) and its oxidized derivatives (sulfone (TBSu) and sulfoxide (TBS) were analyzed. In addition, the chemical reactivities of the dechlorinated forms of TB (DTB), TBSu (DTBSu) and TBS (DTBS) were studied. The calculations were performed at the wB97XD/6- -311++G(2d,2p) level of theory in the aqueous phase. The condensed Fukui functions indicated that for TB and DTB, the most preferred sites for donating electron in a reaction are located on the S and N atoms, while the most reactive sites for a

APA, Harvard, Vancouver, ISO, and other styles

40

Filippi, Antonello, Giorgio Occhiucci, and Maurizio Speranza. "Gas-phase heteroaromatic substitution. 10. Reaction of free phenylium ion with simple five-membered heteroarenes in the gaseous and liquid phase." Canadian Journal of Chemistry 69, no. 4 (1991): 732–39. http://dx.doi.org/10.1139/v91-108.

Full text

Abstract:

Phenylium ion, obtained from the spontaneous β decay of 1,4-ditritiobenzene, has been allowed to react with pyrrole, N-methylpyrrole, furan, and thiophene, in both the gaseous and liquid phases. The differences between the reactivity pattern of phenylium ion in the two environments can be essentially reduced to significant ion-neutral electrostatic interaction in the gas phase and to the much greater efficiency of collisional stabilization in the condensed phase, allowing a larger fraction of the excited ionic intermediates, from the highly exothermic attack of phenylium ion on the aromatic su

APA, Harvard, Vancouver, ISO, and other styles

41

Vahabi, Amir Hossein, Abdolali Alizadeh, Hamid Reza Khavasi, and Ayoob Bazgir. "Palladium-catalyzed, unsymmetrical homocoupling of thiophenes via carbon–sulfur bond activation: a new avenue to homocoupling reactions." Organic & Biomolecular Chemistry 15, no. 37 (2017): 7830–40. http://dx.doi.org/10.1039/c7ob01923h.

Full text

Abstract:

Introduction of an unprecedented pattern of reactivity, namely the C–N unsymmetrical homocoupling by joining the electrophilic and nucleophilic motifs of the substrate through transition-metal catalysis.

APA, Harvard, Vancouver, ISO, and other styles

42

Mayer, Robert J., Patrick W. A. Allihn, Nathalie Hampel, Peter Mayer, Stephan A. Sieber та Armin R. Ofial. "Electrophilic reactivities of cyclic enones and α,β-unsaturated lactones". Chemical Science 12, № 13 (2021): 4850–65. http://dx.doi.org/10.1039/d0sc06628a.

Full text

APA, Harvard, Vancouver, ISO, and other styles

43

Naidu, K. S., Yogesh P. Patil, Munirathinam Nethaji, and Balaji R. Jagirdar. "Synthesis, characterization and reactivity studies of electrophilic ruthenium(ii) complexes: a study of H2activation and labilization." Dalton Trans. 43, no. 35 (2014): 13410–23. http://dx.doi.org/10.1039/c4dt00295d.

Full text

Abstract:

Synthesis of some new highly electrophilic ruthenium complexes bearing the 1,2-bis(dipentafluorophenyl phosphino)ethane ligand and their reactivity studies towards activation and labilization of molecular hydrogen are reported.

APA, Harvard, Vancouver, ISO, and other styles

44

Duca, Gheorghe, and Natalia Bolocan. "Understanding the Chemical Reactivity of Dihydroxyfumaric Acid and its Derivatives through Conceptual DFT." Revista de Chimie 72, no. 4 (2021): 162–74. http://dx.doi.org/10.37358/rc.21.4.8465.

Full text

Abstract:

The chemical reactivity descriptors have been calculated through Molecular Electron Density Theory encompassing Conceptual DFT. The validity of �Koopmans� theorem in DFT� (KID) has been assessed by a comparison between the global descriptors (electronegativity, total hardness, and global electrophilicity) calculated through vertical energy values and those arising from the HOMO and LUMO values. These results suggest that the KID procedure is valid and may be used, in conjunction with the B3LYP/3-611G(d, p) level of theory in further studies of related compounds in the aqueous medium. The activ

APA, Harvard, Vancouver, ISO, and other styles

45

Bamoro, COULIBALY, DIOMANDE Sékou, SANGARE Kassoum, ABLE Anoh Valentin, Aurélie Vallin, and FANTE Bamba. "Synthesis and theoretical study of the stability and reactivity of some 2-[(benzimidazolyl)methylthio]-4,5-diphenylimidazole derivatives using the density functional theory (DFT) method." Journal of Drug Delivery and Therapeutics 14, no. 10 (2024): 24–30. http://dx.doi.org/10.22270/jddt.v14i10.6816.

Full text

Abstract:

The stability and reactivity of the five (5) 2-[(benzimidazolyl)methylthio]-4,5-diphenylimidazole derivatives were studied using density functional theory at the B3LYP/6-31+ G (d, p) level. Analysis of the molecular electrostatic potential (MEP) map and determination of the dual descriptor showed that nitrogen N13, sulfur S5 and carbons C19 and C21 are nucleophilic. They are therefore susceptible to electrophilic attack. The nitrogens N2, N3 and N14 are shared between electrophilic and nucleophilic sites. The study of the chemical reactivity of our compounds was carried out based on the analys

APA, Harvard, Vancouver, ISO, and other styles

46

Buchspies, Jonathan, Daniel J. Pyle, Huixin He, and Michal Szostak. "Pd-Catalyzed Suzuki-Miyaura Cross-Coupling of Pentafluorophenyl Esters." Molecules 23, no. 12 (2018): 3134. http://dx.doi.org/10.3390/molecules23123134.

Full text

Abstract:

Although the palladium-catalyzed Suzuki-Miyaura cross-coupling of aryl esters has received significant attention, there is a lack of methods that utilize cheap and readily accessible Pd-phosphane catalysts, and can be routinely carried out with high cross-coupling selectivity. Herein, we report the first general method for the cross-coupling of pentafluorophenyl esters (pentafluorophenyl = pfp) by selective C–O acyl cleavage. The reaction proceeds efficiently using Pd(0)/phosphane catalyst systems. The unique characteristics of pentafluorophenyl esters are reflected in the fully selective cros

APA, Harvard, Vancouver, ISO, and other styles

47

Kalo, Mabintou, Fatogoma Diarrassouba, Demel Axel Adou, Kafoumba Bamba, and Nahossé Ziao. "Investigating Global Reactivity Profiles and Key Reactive Sites of Eight Tetracyanoquinodimethane Derivatives: A Computational Study Using B3LYP/6-311G(d,p) theory level." Chemical Science International Journal 33, no. 3 (2024): 35–47. http://dx.doi.org/10.9734/csji/2024/v33i3893.

Full text

Abstract:

In this work, it was a question of carrying out a theoretical study of the global reactivity and a characterization of the preferential sites of reactivity of eight (08) derivatives of Tetracyanoquinodimethane (TCNQ). It emerges from this study that the oxidizing power of the eight (08) molecules increases with the electrophilic character and electro-acceptor power. In terms of local reactivity, in general, nucleophilicity concerns terminal nitrogen atoms. Electrophilicity concerns the central ring carbon atoms of analogous TCNQ.

APA, Harvard, Vancouver, ISO, and other styles

48

Sankaralingam, Muniyandi, Yong-Min Lee, So Hyun Jeon, Mi Sook Seo, Kyung-Bin Cho, and Wonwoo Nam. "A mononuclear manganese(iii)–hydroperoxo complex: synthesis by activating dioxygen and reactivity in electrophilic and nucleophilic reactions." Chemical Communications 54, no. 10 (2018): 1209–12. http://dx.doi.org/10.1039/c7cc09492b.

Full text

Abstract:

A manganese(iii)–peroxo complex was synthesized by activating dioxygen (O<sub>2</sub>) and the amphoteric reactivity of a manganese(iii)–hydroperoxo complex was demonstrated in electrophilic and nucleophilic reactions.

APA, Harvard, Vancouver, ISO, and other styles

49

LIU, ANJIE, YINLING YANG, DIANZENG JIA, DONGLING WU, LANG LIU, and JIXI GUO. "THEORETICAL STUDIES ON THE CONFORMATION AND COORDINATION OF N-(1-PHENYL-3-METHYL-4-PROPENYLIDENE-5-PYRAZOLONE)-SALICYLIDENE." Journal of Theoretical and Computational Chemistry 12, no. 05 (2013): 1350036. http://dx.doi.org/10.1142/s0219633613500363.

Full text

Abstract:

Density functional theory (DFT) calculation has been carried out to investigate the isomers of N -(1-phenyl-3-methyl-4-propenylidene-5-pyrazolone)-salicylidene. Chemical potential, chemical hardness and global electrophilicity, which are considered as global indices, have been calculated to assess the stability and reactivity of the tautomers. The condensed Fukui function is calculated for predicting the most probable sites for electrophilic attack. Molecular electrostatic potential is calculated to predict the regions for electrophilic attack.

APA, Harvard, Vancouver, ISO, and other styles

50

Mendoza-Huizar, Luis, Clara Rios-Reyes, and Hector Zuñiga-Trejo. "A computational study of the chemical reactivity of isoxaflutole herbicide and its active metabolite using global and local descriptors." Journal of the Serbian Chemical Society 85, no. 9 (2020): 1163–74. http://dx.doi.org/10.2298/jsc191105024m.

Full text

Abstract:

In this work, the chemical reactivity of isoxaflutole (ISOX) and diketonitrile (DKN) was analyzed at the X/6-311++G(2d,2p) (where X = = B3LYP, M06, M06L and ?B97XD) level of theory, in the gas and aqueous phases. The results indicate that DKN, the active metabolite of ISOX, is more stable than isoxaflutole in both phases. ISOX is susceptible to electrophilic and free radical reactions through the isoxazole ring; while the carbonyl group is attacked by nucleophiles. For DKN nucleophilic and free radical attacks are expected on the aromatic ring, while electrophilic attacks are favored on the ox

APA, Harvard, Vancouver, ISO, and other styles

We offer discounts on all premium plans for authors whose works are included in thematic literature selections. Contact us to get a unique promo code!