scholarly journals Probability of Reaction Pathways of Amine With Epoxides in the Reagent Ratio of 1:1 and 1:2

2022 ◽  
Author(s):  
Iryna O. Borysenko ◽  
Sergiy I. Okovytyy ◽  
Jerzy Leszczynski
Keyword(s):  
Reaction Center ◽  
Reaction Pathways ◽  
Reaction Products ◽  
Reagent Ratio ◽  
Activation Barriers ◽  
Glycidyl Ethers ◽  
Bimolecular Interactions ◽  
Low Probability ◽  
Steric Hindrances

Abstract The algorithm for generating and estimating the probability of possible reaction pathways for multichannel bimolecular interactions was used to predict the reaction products in the reagent ratio of 1:1 and 1:2. Here we have considered the possible reaction pathways of the reaction of amine ((1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-ylmethanamine (1) with epoxides (2-((cyclohexyloxy)methyl)oxirane (2), 2-(phenoxymethyl)oxirane (3), (N-(oxiran-2-ylmethyl)-N-phenylbenzenesulfonamide 8) in order to explain experimental observed data, which indicate differences in the reactivity of glycidyl ethers and glycidylsulfonamide with framework amines. Based on the proposed algorithm [39], we have investigated the reaction in the reagent ratio of 1:1 and 1: 2. Calculated values of activation barriers indicate a low probability of formation of interaction products of amine (1) with epoxide (8) with a (1:2) reagent ratio due to steric hindrances in the reaction center.

scholarly journals Gasification Pathways and Reaction Mechanisms of Primary Alcohols in Supercritical Water

2019 ◽  
Author(s):  
Brian Pinkard ◽  
John Kramlich ◽  
Igor V. Novosselov
Keyword(s):  
Free Radical ◽  
Supercritical Water ◽  
Reaction Mechanisms ◽  
Radical Reaction ◽  
Water Environment ◽  
Waste To Energy ◽  
Reaction Pathways ◽  
Free Radical Reaction ◽  
Reaction Products ◽  
Primary Alcohols

<div> <p></p><p>Supercritical water gasification is a promising waste-to-energy technology with the ability to convert aqueous and/or heterogeneous organic feedstocks to high-value gaseous products. Reaction behavior of complex molecules in supercritical water can be inferred through knowledge of the reaction pathways of model compounds in supercritical water. In this study methanol, ethanol, and isopropyl alcohol are gasified in a continuous supercritical water reactor at temperatures between 500 and 560 °C, and for residence times between 3 and 8 s. <i>In situ</i> Raman spectroscopy is used to rapidly identify and quantify reaction products. The results suggest the dominance of chain-branching, free radical reaction mechanisms that are responsible for decomposing primary alcohols in the supercritical water environment. The presence of a catalytic surface is proposed to be highly significant for initiating radical reactions. Global reaction pathways are proposed, and mechanisms for free radical reaction initiation, propagation, and termination are discussed in light of these and previously published experimental results.</p><br><p></p></div>

scholarly journals Gasification Pathways and Reaction Mechanisms of Primary Alcohols in Supercritical Water

2019 ◽  
Author(s):  
Brian Pinkard ◽  
John Kramlich ◽  
Igor V. Novosselov
Keyword(s):  
Free Radical ◽  
Supercritical Water ◽  
Reaction Mechanisms ◽  
Radical Reaction ◽  
Water Environment ◽  
Waste To Energy ◽  
Reaction Pathways ◽  
Free Radical Reaction ◽  
Reaction Products ◽  
Primary Alcohols

<div> <p></p><p>Supercritical water gasification is a promising waste-to-energy technology with the ability to convert aqueous and/or heterogeneous organic feedstocks to high-value gaseous products. Reaction behavior of complex molecules in supercritical water can be inferred through knowledge of the reaction pathways of model compounds in supercritical water. In this study methanol, ethanol, and isopropyl alcohol are gasified in a continuous supercritical water reactor at temperatures between 500 and 560 °C, and for residence times between 3 and 8 s. <i>In situ</i> Raman spectroscopy is used to rapidly identify and quantify reaction products. The results suggest the dominance of chain-branching, free radical reaction mechanisms that are responsible for decomposing primary alcohols in the supercritical water environment. The presence of a catalytic surface is proposed to be highly significant for initiating radical reactions. Global reaction pathways are proposed, and mechanisms for free radical reaction initiation, propagation, and termination are discussed in light of these and previously published experimental results.</p><br><p></p></div>

scholarly journals Novel reaction products from simple organic reactions: Delineation of reaction pathways

1996 ◽  
Vol 68 (3) ◽  
pp. 739-742 ◽  
Author(s):  
S. C. Jain ◽  
S. Talwar ◽  
Sunita Bhagat ◽  
V. K. Raiwanshi ◽  
R. Kumar ◽  
...  
Keyword(s):  
Organic Reactions ◽  
Reaction Pathways ◽  
Reaction Products

scholarly journals Continuum models of focused electron beam induced processing

2015 ◽  
Vol 6 ◽  
pp. 1518-1540 ◽  
Author(s):  
Milos Toth ◽  
Charlene Lobo ◽  
Vinzenz Friedli ◽  
Aleksandra Szkudlarek ◽  
Ivo Utke
Keyword(s):  
Electron Beam ◽  
Substrate Surface ◽  
Input Parameter ◽  
Reaction Pathways ◽  
Continuum Models ◽  
Direct Write ◽  
Reaction Products ◽  
Wide Range ◽  
Electron Microscopes ◽  
Scanning Electron Microscopes

Focused electron beam induced processing (FEBIP) is a suite of direct-write, high resolution techniques that enable fabrication and editing of nanostructured materials inside scanning electron microscopes and other focused electron beam (FEB) systems. Here we detail continuum techniques that are used to model FEBIP, and release software that can be used to simulate a wide range of processes reported in the FEBIP literature. These include: (i) etching and deposition performed using precursors that interact with a surface through physisorption and activated chemisorption, (ii) gas mixtures used to perform simultaneous focused electron beam induced etching and deposition (FEBIE and FEBID), and (iii) etch processes that proceed through multiple reaction pathways and generate a number of reaction products at the substrate surface. We also review and release software for Monte Carlo modeling of the precursor gas flux which is needed as an input parameter for continuum FEBIP models.

Molten Potassium Pyrosulfate: Reactions of Five Alkali-Metal Salts of Sulfur Oxo Acids

1986 ◽  
Vol 39 (11) ◽  
pp. 1889 ◽  
Author(s):  
PJ Mineely ◽  
SA Tariq
Keyword(s):  
Alkali Metal ◽  
Elemental Sulfur ◽  
Metal Salts ◽  
Reaction Pathways ◽  
Alkali Metal Salts ◽  
Reaction Products ◽  
Final Reaction

The reactions of five alkali-metal salts of sulfur oxo acids with molten K2S2O7 were investigated. Na2SO3, Na2S2O3, Na2S2O4, Na2S2O5 and K2S2O3 reacted with molten K2S2O7 to form sulfate, elemental sulfur and SO2 as the final reaction products. Reaction pathways have been postulated to explain the final products. The stoichiometries of the reactions have been determined.

scholarly journals Gasification Pathways and Reaction Mechanisms of Primary Alcohols in Supercritical Water

2019 ◽  
Author(s):  
Brian Pinkard ◽  
John Kramlich ◽  
Igor V. Novosselov
Keyword(s):  
Supercritical Water ◽  
Reaction Mechanisms ◽  
Radical Reaction ◽  
Water Environment ◽  
Waste To Energy ◽  
Reaction Pathways ◽  
Free Radical Reaction ◽  
Reaction Products ◽  
Primary Alcohols ◽  
Gaseous Products

<div> <p>Supercritical water gasification is a promising waste-to-energy technology with the ability to convert aqueous and/or heterogeneous organic feedstocks to high-value gaseous products, e.g., green hydrogen. Reaction behavior of complex molecules in supercritical water can be inferred through knowledge of the reaction pathways of model compounds in supercritical water. In this study methanol, ethanol, and isopropyl alcohol are gasified in a continuous supercritical water reactor at temperatures between 500 and 560 °C, and for residence times between 3 and 8 s. <i>In situ</i> Raman spectroscopy is used to rapidly identify and quantify reaction products. The experiments confirm the dominance of chain-branching, free radical reaction mechanisms that are responsible for decomposing primary alcohols in the supercritical water environment. Reaction pathways and mechanisms for three alcohols are proposed, conversion metrics are presented, and results are compared with known reaction mechanisms for methanol and ethanol oxidation.</p> </div> <br>

scholarly journals Reduction of the Pathways of Photochemical Gasphase Reactions Induced by Multiple Photon IR Laser Excitation of Molecules

1984 ◽  
Vol 4 (1-6) ◽  
pp. 139-150 ◽  
Author(s):  
V. N. Bagratashvili ◽  
M. V. Kuzmin ◽  
V. S. Letokhov
Keyword(s):  
Intermediate Product ◽  
Laser Excitation ◽  
Polyatomic Molecules ◽  
Model Reaction ◽  
Reaction Pathways ◽  
High Yield ◽  
Reaction Products ◽  
Thermal Initiation ◽  
Ir Laser ◽  
High Output

Two different cases, (1) thermal initiation and (2) collisionless IR multiple photon (MP) initiation, of initiating the model reaction of the successive decay of polyatomic molecules ABC → AB + C,AB → A + B are considered for the case when the intermediate product AB is desired. In the case when the desired product AB is thermally less stable than the original one ABC the high output of AB under the thermal initiation is impossible. However by means of IR MP initiation one can obtain a high yield of the desired product, i.e., nearly 100%. The reduction of the chemical reaction pathways takes place for the IR MP initiation. This is due to the extreme intermolecular nonequilibrium achieved under IR MP initiation of the reaction. Unlike the thermal initiation when all the reaction products are of equally high temperature, under IR MP initiation the temperature of the intermediate product TAB is lower than that of the original one TABC and a further decay of the AB species does not occur.

A Comparative Study on Reactions of Hydrogen Peroxide and Peracetic Acid with Lignin Chromophores. Part 1. The Reaction of Coniferaldehyde Model Compounds

Holzforschung ◽  
2000 ◽  
Vol 54 (2) ◽  
pp. 144-152 ◽  
Author(s):  
George X. Pan ◽  
Liam Spencer ◽  
Gordon J. Leary
Keyword(s):  
Hydrogen Peroxide ◽  
Peracetic Acid ◽  
Oxidation Products ◽  
Reaction Pathways ◽  
Main Reaction ◽  
Side Chain ◽  
Reaction Products ◽  
Efficient Utilization ◽  
Model Compounds ◽  
Rate Of Reaction

Summary The reactions of chromophoric model compounds of the coniferaldehyde type with hydrogen peroxide and peracetic acid have been investigated in relation to lignin-retaining bleaching. Analysis of the main reaction products indicated that the side chain of coniferaldehyde could cleave either between the α, β double bond or between the β, γ bond. Comparison of possible reaction pathways to the formation of oxidation products from hydrogen peroxide and peracetic acid suggested that peracetic acid is more effective than hydrogen peroxide. Advantages of peracetic acid over hydrogen peroxide include a faster rate of reaction, more efficient utilization of the bleaching agent and less likelihood of producing new chromophores.

scholarly journals Environmental conditions drive self-organisation of reaction pathways in a prebiotic reaction network

2021 ◽  
Author(s):  
William Robinson ◽  
Elena Daines ◽  
Peer van Duppen ◽  
Thijs de Jong ◽  
Wilhelm Huck
Keyword(s):  
Chemical Reactions ◽  
Chemical Evolution ◽  
Environmental Conditions ◽  
Chemical Reactivity ◽  
Building Blocks ◽  
Reaction Pathways ◽  
Chain Growth ◽  
Reaction Products ◽  
Gradual Process ◽  
Self Organisation

Abstract The evolution of life from the prebiotic environment required a gradual process of chemical evolution towards greater molecular complexity. Elaborate prebiotically-relevant synthetic routes to the building blocks of life have been established. However, it is still unclear how functional chemical systems evolved with direction using only the interaction between inherent molecular chemical reactivity and the abiotic environment. Here, we demonstrate how complex systems of chemical reactions exhibit well-defined self-organisation in response to varying environmental conditions. This self-organisation allows the compositional complexity of the reaction products to be controlled as a function of factors such as feedstock and catalyst availability. We observe how Breslow’s cycle contributes to the reaction composition by feeding C2 building blocks into the network, alongside reaction pathways dominated by formaldehyde-driven chain growth. The emergence of organised systems of chemical reactions in response to changes in the environment offers a potential mechanism for a chemical evolution process that bridges the gap between prebiotic chemical building blocks and the origin of life.

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