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Journal articles on the topic 'Nucleophilic substitution reaction mechanisms'

Author: Grafiati

Published: 4 June 2021

Last updated: 6 February 2022

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1

Zhang, Xin, Jingyun Ren, Siu Min Tan, Davin Tan, Richmond Lee, and Choon-Hong Tan. "An enantioconvergent halogenophilic nucleophilic substitution (SN2X) reaction." Science 363, no. 6425 (2019): 400–404. http://dx.doi.org/10.1126/science.aau7797.

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Bimolecular nucleophilic substitution (SN2) plays a central role in organic chemistry. In the conventionally accepted mechanism, the nucleophile displaces a carbon-bound leaving group X, often a halogen, by attacking the carbon face opposite the C–X bond. A less common variant, the halogenophilic SN2X reaction, involves initial nucleophilic attack of the X group from the front and as such is less sensitive to backside steric hindrance. Herein, we report an enantioconvergent substitution reaction of activated tertiary bromides by thiocarboxylates or azides that, on the basis of experimental and

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2

SHORTER, J. "ChemInform Abstract: Nucleophilic Aliphatic Substitution (Organic Reaction Mechanisms)." ChemInform 22, no. 45 (2010): no. http://dx.doi.org/10.1002/chin.199145328.

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SHORTER, J. "ChemInform Abstract: Nucleophilic Aliphatic Substitution (Organic Reaction Mechanisms)." ChemInform 25, no. 18 (2010): no. http://dx.doi.org/10.1002/chin.199418286.

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4

CRAMPTON, M. R. "ChemInform Abstract: Nucleophilic Aromatic Substitution (Organic Reaction Mechanisms)." ChemInform 25, no. 13 (2010): no. http://dx.doi.org/10.1002/chin.199413288.

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CRAMPTON, M. R. "ChemInform Abstract: Nucleophilic Aromatic Substitution (Organic Reaction Mechanisms)." ChemInform 22, no. 45 (2010): no. http://dx.doi.org/10.1002/chin.199145325.

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6

Mąkosza, Mieczysław. "How Does Nucleophilic Aromatic Substitution in Nitroarenes Really Proceed: General Mechanism." Synthesis 49, no. 15 (2017): 3247–54. http://dx.doi.org/10.1055/s-0036-1588444.

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On the basis of previously published experimental studies and ab initio calculations, a general corrected mechanism of nucleophilic aromatic substitution was formulated. It was shown that conventional nucleophilic substitution of halogens is a slow secondary reaction whereas nucleophilic substitution of hydrogen is the fast primary process. The general mechanism embraces both of these alternative and complementary reactions.

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7

Nudelman, Norma Sbarbati, Cecilia E. Silvana Alvaro, Monica Savini, Viviana Nicotra, and Jeannette Yankelevich. "Effects of the Nucleophile Structure on the Mechanisms of Reaction of 1-Chloro-2,4-dinitrobenzene with Aromatic Amines in Aprotic Solvents." Collection of Czechoslovak Chemical Communications 64, no. 10 (1999): 1583–93. http://dx.doi.org/10.1135/cccc19991583.

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The kinetics of reactions of 1-chloro-2,4-dinitrobenzene with aniline and several substituted aromatic amines, B, in toluene shows a quadratic dependence of the second-order rate constant, kA, on [B], which is preserved even in the presence of increasing amounts of dimethylaniline, while the reaction with N-methylaniline shows a linear dependence of kA vs [B]. All these results are interpreted by the "dimer nucleophile" mechanism, and confirmed by the effects of a non-nucleophilic hydrogen bond acceptor tertiary amine which show the relevance of the structure of the nucleophile and the role of

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8

Ding, Yan. "A Brief Discussion on Nucleophilic Substitution Reaction on Saturated Carbon Atom." Applied Mechanics and Materials 312 (February 2013): 433–37. http://dx.doi.org/10.4028/www.scientific.net/amm.312.433.

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Nucleophilic substitution reaction is an important reaction of haloalkane. By such a reaction, halogen functional group can turn into various other functional groups. Therefore, it is widely used in organic synthesis and there are many researches on its reaction mechanism. Hydrolysis reaction of bromoalkane is especially a nucleophilic substitution reaction that is studied quite fully. This paper mainly discusses the nucleophilic substitution reaction on saturated carbon atom.

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Ardèvol, Albert, Javier Iglesias-Fernández, Víctor Rojas-Cervellera, and Carme Rovira. "The reaction mechanism of retaining glycosyltransferases." Biochemical Society Transactions 44, no. 1 (2016): 51–60. http://dx.doi.org/10.1042/bst20150177.

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The catalytic mechanism of retaining glycosyltransferases (ret-GTs) remains a controversial issue in glycobiology. By analogy to the well-established mechanism of retaining glycosidases, it was first suggested that ret-GTs follow a double-displacement mechanism. However, only family 6 GTs exhibit a putative nucleophile protein residue properly located in the active site to participate in catalysis, prompting some authors to suggest an unusual single-displacement mechanism [named as front-face or SNi (substitution nucleophilic internal)-like]. This mechanism has now received strong support, fro

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10

Lu, Xiaosong, and John Warkentin. "Mechanism of ipso aromatic substitution by reaction of aryloxy(methoxy)carbenes and diaryloxycarbenes with DMAD." Canadian Journal of Chemistry 79, no. 4 (2001): 364–69. http://dx.doi.org/10.1139/v01-029.

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Some aryloxy(methoxy)carbenes and diaryloxycarbenes attack dimethyl acetylenedicarboxylate (DMAD) with aryl group transfer to an alkyne carbon of DMAD. In this study diaryloxycarbenes with different aryl groups that could be transferred competitively, were generated in the presence of DMAD to probe for the mechanism of that ipso aromatic substitution. It was found that a para electron-withdrawing substituent, relative to an electron-donating substituent, facilitated migration of an aryl group. Mechanisms in accord with these findings involve initial nucleophilic attack by the carbene at an alk

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11

Kochetova, Ludmila B., Tatyana P. Kustova, and Alyona A. Kruglyakova. "Quantum-chemical study of mechanisms of sulfonation of benzoic and benzenesulfonic acids hydrazides in the gas phase." Butlerov Communications 62, no. 5 (2020): 107–15. http://dx.doi.org/10.37952/roi-jbc-01/20-62-5-107.

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Quantum-chemical simulation of the mechanisms of 3-nitrobenzenesulfonyl chloride interaction with benzhydrazide (RHF/6-31G(d)) and benzenesulfohydrazide (DFT//B3LYP/6 311G(d,p)) in the gas phase was carried out. Three-dimensional potential energy surfaces of these processes are calculated in the coordinates of the angle of attack of the nucleophile and the distance between the reacting molecules. It has been established that in the both cases considered, reactions can proceed in the gas phase along a single route, through a single saddle point corresponding to a single transition state; proces

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12

Lai, Wenchuan, Yuehui Yuan, Xu Wang, Yang Liu, Yulong Li, and Xiangyang Liu. "Radical mechanism of a nucleophilic reaction depending on a two-dimensional structure." Physical Chemistry Chemical Physics 20, no. 1 (2018): 489–97. http://dx.doi.org/10.1039/c7cp06708a.

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This study reveals the radical mechanism of the nucleophilic substitution reaction of fluorinated graphene depending on its two-dimensional structure, which can be used to represent the chemistry characteristics of two-dimensional materials while enriching the research on nucleophilic substitution in the field of organic chemistry.

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13

Gazitúa, Marcela, Ricardo A. Tapia, Renato Contreras, and Paola R. Campodónico. "Mechanistic pathways of aromatic nucleophilic substitution in conventional solvents and ionic liquids." New J. Chem. 38, no. 6 (2014): 2611–18. http://dx.doi.org/10.1039/c4nj00130c.

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14

Yutilova, Kseniia, Yuliia Bespal’ko, and Elena Shved. "A Computational Study of 2-(chloromethyl)oxirane Ring Opening by Bromide and Acetate Anions Considering Electrophilic Activation with Cations of Alkali Metals." Croatica chemica acta 92, no. 3 (2019): 357–67. http://dx.doi.org/10.5562/cca3505.

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Ring opening of 2-(chloromethyl)oxirane via the nucleophilic substitution with bromide and acetate anions was investigated using density functional theory (DFT) calculations. It was shown that the geometry of the transition states and the activation parameters of the reactions correspond to those of SN2-like mechanism. The nature of localized transition states was analyzed using More O’Ferrall – Jencks plots. The quantum chemical simulations of the potential energy surface for the ring-opening reaction of oxirane by nucleophiles confirmed the theoretical assumptions about the favored path of i

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Kochetova, Ludmila B., and Tatiana P. Kustova. "Kinetics and mechanism of acyl transfer reactions. Part 15. Quantumchemicalsimulation of mechanisms of reactions of N-ethylaniline sulfonation." Butlerov Communications 57, no. 2 (2019): 19–27. http://dx.doi.org/10.37952/roi-jbc-01/19-57-2-19.

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The RHF/6-31G(d) quantum chemical simulation of the mechanism of the interaction of the secondary fatty aromatic amine N-ethylaniline with benzenesulfonyl chloride under conditions of non-specific water solvation, using the continuum model of the solvent, as well as of sulfonylation reactions of N-ethylaniline solvation complexes containing one water molecule, modeled specific solvation of N-ethylaniline with water, and one molecule of water and one of dioxane, which simulate the solvation of the amine with aqueous dioxane. Three-dimensional potential energy surface of these processes is calcu

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16

Couture, Christiane, and Anthony James Paine. "Mechanisms and models for homogeneous copper mediated ligand exchange reactions of the type: CuNu + ArX → ArNu + CuX." Canadian Journal of Chemistry 63, no. 1 (1985): 111–20. http://dx.doi.org/10.1139/v85-019.

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The title reactions are an important class of copper mediated nucleophilic aromatic substitution processes, which constitute a useful tool in the molecular design and synthesis of small molecules. We report the results of extensive investigation of these processes, primarily focussing on cyanodeiodination (ArI + CuCN → CuI + ArCN). Among the interesting features of these processes are: (a) an unusual rate equation involving autocatalysis by CuI product; (b) retardation by both excess nucleophile (as KCN) and excess leaving group (as KI), which compete with ArX to complex with CuNu; (c) only cu

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17

Kochetova, Ludmila B., Tatyana P. Kustova, and Al’ona A. Kruglyakova. "Quantum-chemical study of mechanisms of benzamide and benzenesulfonamide reactions with 3-nitrobenzenesulfonic acid chloride in the gas phase." Butlerov Communications 63, no. 8 (2020): 86–93. http://dx.doi.org/10.37952/roi-jbc-01/20-63-8-86.

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Quantum-chemical simulation of mechanisms of 3-nitrobenzenesulfonic acid chloride interactions with benzoic and benzenesulfonic acids amides in the gas phase was carried out by calculating the three-dimensional potential energy surfaces of these reactions (DFT//B3LYP/6-311G(d,p) level). It was found that in both of the processes considered, a single route can be realized containing a single saddle point and starting as an axial attack of the nucleophile. Further approach of the reagent molecules proceeds with a decrease in the angle of nucleophilic attack to ≈ 130o in the reaction transition s

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18

Siddiqi, K. S., and Shahab Nami. "Synthesis, kinetics and mechanism of nucleophilic substitution in octahedral (cat)2Sn(py)2." Journal of the Serbian Chemical Society 70, no. 12 (2005): 1389–93. http://dx.doi.org/10.2298/jsc0512389s.

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Dicatecholatodipyridinetin(IV) in nitrobenzene showed an increase in molar conductance with time, suggesting solvation of the complex. In the presence of nucleophilic reagents, such as SOCl2, C6H5COCl and CH3COCl, the conductance increased sharply owing to the substitution of pyridine by chloride ions. The data for the rate constant of solvation (k s) and for nucleophilic substitution (k 1 and k 2) have been calculated and it was found that the solvation is a slower process compared to the substitution by chloride ions, i.e., k1, k 2 > k s. The nucleophilic substitution reaction follows the

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19

Mora, José, Cristian Cervantes, and Edgar Marquez. "New Insight into the Chloroacetanilide Herbicide Degradation Mechanism through a Nucleophilic Attack of Hydrogen Sulfide." International Journal of Molecular Sciences 19, no. 10 (2018): 2864. http://dx.doi.org/10.3390/ijms19102864.

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The nucleophilic attack of hydrogen sulfide (HS−) on six different chloroacetanilide herbicides was evaluated theoretically using the dispersion-corrected hybrid functional wB97XD and the 6-311++G(2d,2p) Pople basis sets. The six evaluated substrates were propachlor (A), alachlor (B), metolachlor (C), tioacetanilide (D), β-anilide (E), and methylene (F). Three possible mechanisms were considered: (a) bimolecular nucleophilic substitution (SN2) reaction mechanism, (b) oxygen assistance, and (c) nitrogen assistance. Mechanisms based on O- and N-assistance were discarded due to a very high activa

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20

Dood, Amber J., John C. Dood, Daniel Cruz-Ramírez de Arellano, Kimberly B. Fields, and Jeffrey R. Raker. "Analyzing explanations of substitution reactions using lexical analysis and logistic regression techniques." Chemistry Education Research and Practice 21, no. 1 (2020): 267–86. http://dx.doi.org/10.1039/c9rp00148d.

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Assessments that aim to evaluate student understanding of chemical reactions and reaction mechanisms should ask students to construct written or oral explanations of mechanistic representations; students can reproduce pictorial mechanism representations with minimal understanding of the meaning of the representations. Grading such assessments is time-consuming, which is a limitation for use in large-enrollment courses and for timely feedback for students. Lexical analysis and logistic regression techniques can be used to evaluate student written responses in STEM courses. In this study, we use

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21

Cuesta, Sebastián A., F. Javier Torres, Luis Rincón, José Luis Paz, Edgar A. Márquez, and José R. Mora. "Effect of the Nucleophile’s Nature on Chloroacetanilide Herbicides Cleavage Reaction Mechanism. A DFT Study." International Journal of Molecular Sciences 22, no. 13 (2021): 6876. http://dx.doi.org/10.3390/ijms22136876.

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In this study, the degradation mechanism of chloroacetanilide herbicides in the presence of four different nucleophiles, namely: Br−, I−, HS−, and S2O3−2, was theoretically evaluated using the dispersion-corrected hybrid functional wB97XD and the DGDZVP as a basis set. The comparison of computed activation energies with experimental data shows an excellent correlation (R2 = 0.98 for alachlor and 0.97 for propachlor). The results suggest that the best nucleophiles are those where a sulfur atom performs the nucleophilic attack, whereas the other species are less reactive. Furthermore, it was obs

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22

Bernasconi, Claude F., Rodney J. Ketner, Xin Chen, and Zvi Rappoport. "Detection and kinetic characterization of SNV intermediates. Reactions of thiomethoxybenzylidene Meldrum's acid with thiolate ions, alkoxide ions, OH-, and water in aqueous DMSO." Canadian Journal of Chemistry 77, no. 5-6 (1999): 584–94. http://dx.doi.org/10.1139/v99-009.

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The reaction of thiomethoxybenzylidene Meldrum's acid (5-SMe) with thiolate and alkoxide ion nucleophiles is shown to proceed by the two-step addition-elimination SNV mechanism in which the tetrahedral intermediate accumulates to detectable levels. For the reactions with thiolate ions, rate constants for nucleophilic addition (k1RX), its reverse (k-1RX), and for conversion of the intermediate to products (k2RX) were determined. For the reactions with alkoxide ions, only k1RX and k-1RX could be obtained; the intermediate in these reactions did not yield the expected substitution products, and h

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23

Caminos, Daniel A., Alexis D. Garro, Silvia M. Soria-Castro та Alicia B. Peñéñory. "Microwave role in the thermally induced SRN1 reaction for α-arylation of ketones". RSC Advances 5, № 26 (2015): 20058–65. http://dx.doi.org/10.1039/c4ra17055e.

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24

WAHAB, Olaide, Jide IGE, Grace OGUNLUSI, Lukman OLASUNKANMI, and Kayode SANUSI. "Oxatriquinane Derivatives: A Theoretical Investigation of SN1-SN2 Reactions Borderline." Walailak Journal of Science and Technology (WJST) 15, no. 6 (2016): 439–53. http://dx.doi.org/10.48048/wjst.2018.2476.

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This study investigated the nucleophilic substitution reaction mechanisms of 5 oxatriquinane derivatives, namely: oxatriquinane (OTQ), 1,4,7-trimethyloxatriquinane (TMO), 1,4,7-triethyloxatriquinane (TEO), 1,4,7-tri-iso-propyloxatriquinane (TIO) and 1,4,7-tri-tert-butyloxatriquinane (TTO). In addition to the G3 conformation (one with the substituent groups at 1,4 and 7 positions pointing into the plane of the paper) originally proposed by the previous workers, Mascal et al. in 2008 and Gunbas et al. in 2013, one more geometrical isomer was considered again for each of the derivatives, the 2G1

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25

Antonov, Alexander S., Elena Yu Tupikina, Valerii V. Karpov, Valeriia V. Mulloyarova, and Victor G. Bardakov. "Sterically Facilitated Intramolecular Nucleophilic NMe2 Group Substitution in the Synthesis of Fused Isoxazoles: Theoretical Study." Molecules 25, no. 24 (2020): 5977. http://dx.doi.org/10.3390/molecules25245977.

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The influence of steric repulsion between the NMe2 group and a second ortho-(peri-)substituent in the series of 1-dimethylaminonaphthalene and N,N-dimethylanilene ortho-oximes on the ease of the NMe2 group’s intramolecular nucleophilic substitution is studied. Possible reaction intermediates for three mechanisms are calculated (ωB97xd/def-2-TZVP), and their free Gibbs energies are compared to model reaction profiles. Supporting experiments have proved the absence of studied reactivity in the case of simple 2-dimethylaminobenzaldoxime, which allowed us to establish reactivity limits. The signif

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Golub, Igor E., Oleg A. Filippov, Natalia V. Belkova, Lina M. Epstein, and Elena S. Shubina. "The Reaction of Hydrogen Halides with Tetrahydroborate Anion and Hexahydro-Closo-Hexaborate Dianion." Molecules 26, no. 12 (2021): 3754. http://dx.doi.org/10.3390/molecules26123754.

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The mechanism of the consecutive halogenation of the tetrahydroborate anion [BH4]− by hydrogen halides (HX, X = F, Cl, Br) and hexahydro-closo-hexaborate dianion [B6H6]2− by HCl via electrophile-induced nucleophilic substitution (EINS) was established by ab initio DFT calculations [M06/6-311++G(d,p) and wB97XD/6-311++G(d,p)] in acetonitrile (MeCN), taking into account non-specific solvent effects (SMD model). Successive substitution of H− by X− resulted in increased electron deficiency of borohydrides and changes in the character of boron atoms from nucleophilic to highly electrophilic. This,

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27

Doucet, Katherine G., Cory C. Pye, and Thomas G. Enright. "An exploratory ab initio study of the SN2 reaction of 1,3,3-trimethyltriazene with halide ions." Canadian Journal of Chemistry 85, no. 11 (2007): 958–63. http://dx.doi.org/10.1139/v07-110.

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Methyltriazene and the O6 oxygen of guanine are believed to undergo a bimolecular nucleophilic substitution (SN2) reaction to form methylguanine, which is proposed to be responsible for the cytotoxic properties of triazene-containing anti-neoplastic agents, such as Dacarbazine. To better understand the proposed mechanism of triazene-containing anti-neoplastic agents, a series of ab initio studies investigating the SN2 reaction between methyltriazenes and halide ions were undertaken. The results of our investigation of the SN2 reaction between 1,3,3-trimethyltriazene and the halide ions are pre

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28

Sharma, Nishant, Rupayan Biswas, and Upakarasamy Lourderaj. "Dynamics of a gas-phase SNAr reaction: non-concerted mechanism despite the Meisenheimer complex being a transition state." Physical Chemistry Chemical Physics 22, no. 45 (2020): 26562–67. http://dx.doi.org/10.1039/d0cp05567k.

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Ormazábal-Toledo, Rodrigo, and Renato Contreras. "Philicity and Fugality Scales for Organic Reactions." Advances in Chemistry 2014 (August 18, 2014): 1–13. http://dx.doi.org/10.1155/2014/541547.

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Theoretical scales of reactivity and selectivity are important tools to explain and to predict reactivity patterns, including reaction mechanisms. The main achievement of these efforts has been the incorporation of such concepts in advanced texts of organic chemistry. In this way, the modern organic chemistry language has become more quantitative, making the classification of organic reactions an easier task. The reactivity scales are also useful to set up a number of empirical rules that help in rationalizing and in some cases anticipating the possible reaction mechanisms that can be operativ

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Campodonico, Paola, José G. Santos, Juan Andres, and Renato Contreras. "Relationship between nucleophilicity/electrophilicity indices and reaction mechanisms for the nucleophilic substitution reactions of carbonyl compounds." Journal of Physical Organic Chemistry 17, no. 4 (2004): 273–81. http://dx.doi.org/10.1002/poc.719.

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31

Wang, Weihua, Yuhua Wang, Wenling Feng, Wenliang Wang, and Ping Li. "Theoretical Investigations on the Reactivity of Hydrogen Peroxide toward 2,3,7,8-Tetrachlorodibenzo-p-dioxin." Molecules 23, no. 11 (2018): 2826. http://dx.doi.org/10.3390/molecules23112826.

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Acquiring full knowledge of the reactivity of 2,3,7,8-tetrachlorodibenzo-p-dioxin (TCDD) is crucial for the better understanding of the transformation and degradation of TCDD-like dioxins in the environment. To clarify the reactivity of the organic hydroperoxides toward TCDD, in this study, the reactions between the neutral/anion of the hydrogen peroxide (H2O2) and TCDD have been systematically investigated theoretically. It was found that the neutral H2O2 is relatively difficult to react with TCDD compared with its anion, exhibiting the pH dependence of the title reaction. As for the anion of

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Liu, Peng, Dunyou Wang, and Yulong Xu. "A new, double-inversion mechanism of the F− + CH3Cl SN2 reaction in aqueous solution." Physical Chemistry Chemical Physics 18, no. 46 (2016): 31895–903. http://dx.doi.org/10.1039/c6cp06195h.

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Chirkina, Elena, Leonid Krivdin, and Nikolay Korchevin. "THEORETICAL STUDY OF THE REACTION MECHANISM 1,2-ETHANEDIIOL WITH 1,3-DICHLOROPROPENE." Scientific Papers Collection of the Angarsk State Technical University 2018, no. 1 (2020): 68–77. http://dx.doi.org/10.36629/2686-7788-2018-1-68-77.

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The theoretical mechanism of the interaction of 1,3-dichloropropene with 1,2-ethanedithiol in the system "hydrazine hydrate-KOH" has been proposed by the method of B3LYP / 6-311 ++ G (d, p) in the framework of the theory of the electron-density functional according to which the reaction proceeds successively in several stages, including the nucleophilic substitution of the chlorine atom present in the sp3-hybridized carbon atom with a sulfur atom to form a mono-substitution product that undergoes a prototropic allylic rearrangement that migrates the double bond to the sulfur atom, followed by

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Kolodiazhna, Anastasy O., and Oleg I. Kolodiazhnyi. "Asymmetric Electrophilic Reactions in Phosphorus Chemistry." Symmetry 12, no. 1 (2020): 108. http://dx.doi.org/10.3390/sym12010108.

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This review is devoted to the theoretic and synthetic aspects of asymmetric electrophilic substitution reactions at the stereogenic phosphorus center. The stereochemistry and mechanisms of electrophilic reactions are discussed—the substitution, addition and addition-elimination of many important reactions. The reactions of bimolecular electrophilic substitution SE2(P) proceed stereospecifically with the retention of absolute configuration at the phosphorus center, in contrast to the reactions of bimolecular nucleophilic substitution SN2(P), proceeding with inversion of absolute configuration.

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Mdhluli, Brian Kamogelo, Winston Nxumalo, and Ignacy Cukrowski. "A REP-FAMSEC Method as a Tool in Explaining Reaction Mechanisms: A Nucleophilic Substitution of 2-Phenylquinoxaline as a DFT Case Study." Molecules 26, no. 6 (2021): 1570. http://dx.doi.org/10.3390/molecules26061570.

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In search for the cause leading to low reaction yields, each step along the reaction energy profile computed for the assumed oxidative nucleophilic substitution of hydrogen (ONSH) reaction between 2-phenylquinoxaline and lithium phenylacetylide was modelled computationally. Intermolecular and intramolecular interaction energies and their changes between consecutive steps of ONSH were quantified for molecular fragments playing leading roles in driving the reaction to completion. This revealed that the two reactants have a strong affinity for each other, driven by the strong attractive interacti

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Mazal, Ctibor, та Jaroslav Jonas. "Nucleophilic Vinylic Substitution on α-Tosyloxymethylene Lactones". Collection of Czechoslovak Chemical Communications 58, № 7 (1993): 1607–23. http://dx.doi.org/10.1135/cccc19931607.

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Sodium salt of 3-hydroxymethylenetetrahydro-2H-pyran-2-one (V), obtained by Claisen condensation of δ-valerolactone with ethyl formate, was converted into its sulfonates and carboxylates IV, VII - X, which were obtained either as pure E-isomers or as mixtures of E- and Z-isomers; the mixtures were chromatographically separated. Substitution reaction of α-tosyloxymethylene lactones II, III and IV with aromatic thiols, azide anion, secondary amines and sodium enolates XI, XII and V was studied. The stereochemical outcome of this substitution is discussed from the viewpoint of mechanism of nucleo

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Liu, Peng, Jingxue Zhang, and Dunyou Wang. "Multi-level quantum mechanics theories and molecular mechanics study of the double-inversion mechanism of the F−+ CH3I reaction in aqueous solution." Physical Chemistry Chemical Physics 19, no. 22 (2017): 14358–65. http://dx.doi.org/10.1039/c7cp02313h.

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38

Kolodiazhnyi, Oleg I. "Stereochemistry of electrophilic and nucleophilic substitutions at phosphorus." Pure and Applied Chemistry 91, no. 1 (2019): 43–57. http://dx.doi.org/10.1515/pac-2018-0807.

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Abstract Nucleophilic and electrophilic substitutions are the most often applied reactions in organophosphorus chemistry. They are closely interrelated, because in a reacting pair always one reagent is an electrophile, and another nucleophile. The reactions of electrophilic and nucleophilic substitutions at the phosphorus center proceed via the formation of a pentacoordinated intermediate. The mechanism of nucleophilic substitution involves the exchange of ligands in the pentacoordinate phosphorane intermediate, leading to the more stable stereomer under the thermodynamic control. Electrophili

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Yuan, Hua, Chun-Ni Chen, Meng-Yang Li, and Chen-Zhong Cao. "Recognition of nucleophilic substitution reaction mechanisms of carboxylic esters based on support vector machine." Journal of Physical Organic Chemistry 30, no. 7 (2016): e3658. http://dx.doi.org/10.1002/poc.3658.

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Oh, Teresa, Dong Sik Bae, and Myung Ho Kim. "Pentacene Growth on Organic-Inorganic Hybrid Type SiOC Film." Solid State Phenomena 121-123 (March 2007): 389–94. http://dx.doi.org/10.4028/www.scientific.net/ssp.121-123.389.

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Pentacene channel for organic thin film transistor was deposited on the SiOC film by thermal evaporation. The growth of pentacene is related with the Diels-Alder reaction and the nucleophilic reaction by the thermal induction. The surface is an important factor to control the recursive Diels-Alder reaction for growing of pentacene on SiOC film. The terminal C=C double bond of pentacene molecule was broken easily as a result of attack of the nucleophilic reagents on the surface of SiOC film. The nucleophilic reaction can be accelerated by increasing temperature on surface, and it making pentace

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Slivka, Mikhailo, and Mikhailo Onysko. "The Use of Electrophilic Cyclization for the Preparation of Condensed Heterocycles." Synthesis 53, no. 19 (2021): 3497–512. http://dx.doi.org/10.1055/s-0040-1706036.

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AbstractCondensed heterocycles are well-known for their excellent biological effects and they are undeniably important compounds in organic chemistry. Electrophilic cyclization reactions are widely used for the synthesis of mono-heterocyclic compounds. This review highlights the utility of electrophilic cyclization reactions as an effective generic tool for the synthesis of various condensed heterocycles containing functional groups that are able to undergo further chemical transformations, such as nucleophilic substitution, elimination, re-cyclization, cleavage, etc. This review describes the

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Chirkina, Elena, Leonid Krivdin, and Nikolay Korchevin. "QUANTUM-CHEMICAL STUDY OF THE REACTION MECHANISM 1,2-ETHANEDIIOL WITH 1,3-DICHLOROPROPENE." Modern Technologies and Scientific and Technological Progress 2018, no. 1 (2020): 56–57. http://dx.doi.org/10.36629/2686-9896-2020-2018-1-56-57.

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The theoretical mechanism of the interaction of 1,3-dichloropropene with 1,2- ethanedithiol in the system "hydrazine hydrate-KOH" has been proposed by the method of B3LYP / 6- 311 ++ G (d, p) in the framework of the theory of the electron-density functional according to which the reaction proceeds successively in several stages, including the nucleophilic substitution of the chlorine atom present in the sp3-hybridized carbon atom with a sulfur atom to form a mono-substitution product that undergoes a prototropic allylic rearrangement that migrates the double bond

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Akinyele, Elizabeth T., Ikenna Onyido, and J. Hirst. "Mechanisms of aromatic nucleophilic substitution reactions in ethyl acetate and tetrahydrofuran." Journal of Physical Organic Chemistry 3, no. 1 (1990): 41–47. http://dx.doi.org/10.1002/poc.610030109.

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Soria-Castro, Silvia M., Daniel A. Caminos та Alicia B. Peñéñory. "An expedient route to heterocycles through α-arylation of ketones and arylamides by microwave induced thermal SRN1 reactions". RSC Adv. 4, № 34 (2014): 17490–97. http://dx.doi.org/10.1039/c4ra00120f.

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Quick reaction by microwave irradiation promotes nucleophilic substitution by thermally induced electron transfer mechanism and allows to synthesize deoxibenzoin and indol heterocycles derivates by inter or intramolecular ring closure.

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Yerien, Damian E., Sebastián Barata-Vallejo, Erwin W. Mora Flores, and Al Postigo. "The role of photocatalysts in radical chains in homolytic aromatic substitution, radical addition to olefins, and nucleophilic radical substitution mechanisms." Catalysis Science & Technology 10, no. 15 (2020): 5113–28. http://dx.doi.org/10.1039/d0cy00921k.

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Ozeir, Mohammad, Jessica Huyet, Marie-Claude Burgevin, et al. "Structural basis for substrate selectivity and nucleophilic substitution mechanisms in human adenine phosphoribosyltransferase catalyzed reaction." Journal of Biological Chemistry 294, no. 32 (2019): 11980–91. http://dx.doi.org/10.1074/jbc.ra119.009087.

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Zhang, Dan, Zihao Yang, Hongjuan Li, Zhichao Pei, Shiguo Sun, and Yongqian Xu. "A simple excited-state intramolecular proton transfer probe based on a new strategy of thiol–azide reaction for the selective sensing of cysteine and glutathione." Chemical Communications 52, no. 4 (2016): 749–52. http://dx.doi.org/10.1039/c5cc07298k.

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Capurso, Matías, Rodrigo Gette, Gabriel Radivoy, and Viviana Dorn. "The Sn2 Reaction: A Theoretical-Computational Analysis of a Simple and Very Interesting Mechanism." Proceedings 41, no. 1 (2019): 81. http://dx.doi.org/10.3390/ecsoc-23-06514.

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Bimolecular nucleophilic substitution (SN2) reaction is one of the most frequently processes chosen as model mechanism to introduce undergraduate chemistry students to computational chemistry methodology. In this work, we performed a computational analysis for the ionic SN2 reaction, where the nucleophile charged (X−; X=F, Cl, Br, I) attacks the carbon atom of the substrate (CH3Cl) through a backside pathway, and simultaneously, the leaving group is displaced (Cl−). The calculations were performed applying DFT methods with the Gaussian09 program, the B3LYP functional, the 6-31+G* basis set for

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Shen, Ruwei, Bing Luo, Jianlin Yang, Lixiong Zhang, and Li-Biao Han. "Convenient synthesis of allenylphosphoryl compounds via Cu-catalysed couplings of P(O)H compounds with propargyl acetates." Chemical Communications 52, no. 38 (2016): 6451–54. http://dx.doi.org/10.1039/c6cc02563c.

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A novel Cu-catalysed substitution reaction of propargyl acetates with P(O)H compounds is developed to afford allenylphosphoryl compounds in high yields. A plausible mechanism involving the nucleophilic interception of Cu-allenylidene intermediates is proposed.

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Chupakhin, Oleg N., and Valery N. Charushin. "Nucleophilic C–H functionalization of arenes: a new logic of organic synthesis." Pure and Applied Chemistry 89, no. 8 (2017): 1195–208. http://dx.doi.org/10.1515/pac-2017-0108.

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AbstractDirect metal-free C–H functionalization of arenes with nucleophiles is a new chapter in the chemistry of aromatics. Comprehensive studies on nucleophilic substitution of hydrogen in arenes (the SNH reactions), including mechanisms, intermediates, mathematic and electrochemical modeling, kinetics, electron-transfer, etc. have shown that this is not the hydride ion, but C–H proton is departed, and this process is facilitated by the presence of an appropriate oxidant or an auxiliary group. The SNH reactions, as a part of the general C–H functionalization concept, change the logic of organ

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