Theoretical study on reaction mechanism of phosphate-catalysed N–S acyl transfer of N-sulfanylethylanilide (SEAlide)

2020 ◽  
Vol 18 (47) ◽  
pp. 9706-9711
Author(s):  
Akira Shigenaga
Keyword(s):  
Reaction Mechanism ◽  
Dft Calculations ◽  
Reaction Mechanisms ◽  
Theoretical Study ◽  
Acyl Transfer

Reaction mechanisms of phosphate-catalyzed N–S acyl transfer of N-sulfanylethylanilide (SEAlide) were elucidated by DFT calculations and NCI analyses.

scholarly journals Theoretical study on pegylation reaction mechanisms of IFN-α-2a, IFN-α-2b and IFN-β-1a

2017 ◽  
Vol 82 (7-8) ◽  
pp. 841-850
Author(s):  
Mohammad Taqavian ◽  
Daryoush Abedi ◽  
Fatemeh Zigheimat ◽  
Leila Zeidabadinejad
Keyword(s):  
Polyethylene Glycol ◽  
Reaction Mechanism ◽  
Dft Calculations ◽  
Transition State ◽  
Reaction Mechanisms ◽  
Theoretical Study ◽  
Computational Study ◽  
Single Transition ◽  
Experimental Works ◽  
Ab Initio And Dft

Ab initio and DFT calculations have been carried out to study the reaction mechanism between interferons (IFNs) ?-2a, ?-2b and ?-1a and polyethylene glycol (PEG) group. The calculations show that the mechanisms are concerted, in agreement with the results of experimental works. However, although it appears that there is one single transition state, the characteristics of its structure reveal a very synchronous reaction mechanism. The reactions are clearly exothermic and as well have feasible activation energies. Our computational study shows that the lowest transition state energies are related to Lys 134, His 34 and Met 1 of IFN-?-2a, IFN-?-2b and IFN-?-1a, respectively.

Theoretical study of C-arylations with aryl halides to determine the reaction mechanism, the effect of substituents and heteroatoms

2019 ◽  
Vol 21 (19) ◽  
pp. 10163-10170 ◽  
Author(s):  
Rocío Durán ◽  
Nicolás Núñez-Navarro ◽  
Flavia C. Zacconi ◽  
Barbara Herrera
Keyword(s):  
Reaction Mechanism ◽  
Reaction Mechanisms ◽  
Theoretical Study ◽  
Aryl Halides ◽  
Effect Of Substituents

A set of Ullman-like reaction mechanisms are reported using DFT wB97XD/6-311D.

An experimental and theoretical study of intramolecular regioselective oxidations of 6-substituted 2,3-dimethylquinoxaline derivatives

2016 ◽  
Vol 40 (6) ◽  
pp. 5501-5515 ◽  
Author(s):  
Javier Peralta-Cruz ◽  
Mónica Díaz-Fernández ◽  
Alberto Ávila-Castro ◽  
David Ortegón-Reyna ◽  
Armando Ariza-Castolo
Keyword(s):  
Reaction Mechanism ◽  
Dft Calculations ◽  
Long Range ◽  
Theoretical Study ◽  
Substituent Effects

The long-range substituent effects on the Riley reaction mechanism were determined by NMR and DFT calculations.

scholarly journals Theoretical study of the reaction mechanism of triiodide ion (I3–) from iodine (I2) and iodide anion (I–)

2020 ◽  
Author(s):  
Thalita Vaneska Moreira Maia ◽  
Denilma Maurício Cardoso da Silva ◽  
Andréa Claudia Oliveira Silva ◽  
Régis Casimiro Leal
Keyword(s):  
Reaction Mechanism ◽  
Dft Calculations ◽  
Theoretical Study ◽  
Iodide Anion

This work studies the reaction mechanism of triiodide ion (I3–) from iodine (I2) and iodide anion (I–), furthermore it investigates the thermodynamic preference of formation of I3– in three different solvents. Through DFT calculations and using the continuous polarizable model (PCM) it was possible to determine the reaction mechanism, as well as to show that the formation of the triiodide ion, from iodine and iodide, is favored in solvents of less polarity.

Theoretical study of the ketonization reaction mechanism of acetic acid over SiO2

2009 ◽  
Author(s):  
Mendel Fleisher ◽  
E. Lukevics ◽  
L. Leite ◽  
D. Jansone ◽  
K. Edolfa ◽  
...  
Keyword(s):  
Acetic Acid ◽  
Reaction Mechanism ◽  
Theoretical Study

Reactions of an Aluminium(I) Reagent with 1,2-, 1,3- and 1,5-Dienes: Dearomatisation, Reversibility, and a Pericyclic Mechanism

2019 ◽  
Author(s):  
Clare Bakewell ◽  
Martí Garçon ◽  
Richard Y Kong ◽  
Louisa O'Hare ◽  
Andrew J. P. White ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
Dft Calculations ◽  
Transition State ◽  
Reaction Pathways ◽  
Aromatic Rings ◽  
Aromatic Character ◽  
Pericyclic Reaction

The reactions of an aluminium(I) reagent with a series of 1,2-, 1,3- and 1,5-dienes are reported. In the case of 1,3-dienes the reaction occurs by a pericyclic reaction mechanism, specifically a cheletropic cycloaddition, to form aluminocyclopentene containing products. This mechanism has been interrogated by stereochemical experiments and DFT calculations. The stereochemical experiments show that the (4+1) cycloaddition follows a suprafacial topology, while calculations support a concerted albeit asynchronous pathway in which the transition state demonstrates aromatic character. Remarkably, the substrate scope of the (4+1) cycloaddition includes dienes that are either in part, or entirely, contained within aromatic rings. In these cases, reactions occur with dearomatisation of the substrate and can be reversible. In the case of 1,2- or 1,5-dienes complementary reactivity is observed; the orthogonal nature of the C=C π-bonds (1,2-diene) and the homoconjugated system (1,5-diene) both disfavour a (4+1) cycloaddition. Rather, reaction pathways are determined by an initial (2+1) cycloaddition to form an aluminocyclopropane intermediate which can in turn undergo insertion of a further C=C π-bond leading to complex organometallic products that incorporate fused hydrocarbon rings.

A Paramedic Treatment for Modeling Explicitly Solvated Chemical Reaction Mechanisms

2018 ◽  
Author(s):  
Yasemin Basdogan ◽  
John Keith
Keyword(s):  
Reaction Mechanism ◽  
Chemical Reaction ◽  
Reaction Mechanisms ◽  
Reaction Pathway ◽  
Optimization Procedure ◽  
Cost Effective ◽  
Chemical Reaction Mechanisms ◽  
Solvent Molecules ◽  
Dynamics Simulations ◽  
Mbh Reaction

<div> <div> <div> <p>We report a static quantum chemistry modeling treatment to study how solvent molecules affect chemical reaction mechanisms without dynamics simulations. This modeling scheme uses a global optimization procedure to identify low energy intermediate states with different numbers of explicit solvent molecules and then the growing string method to locate sequential transition states along a reaction pathway. Testing this approach on the acid-catalyzed Morita-Baylis-Hillman (MBH) reaction in methanol, we found a reaction mechanism that is consistent with both recent experiments and computationally intensive dynamics simulations with explicit solvation. In doing so, we explain unphysical pitfalls that obfuscate computational modeling that uses microsolvated reaction intermediates. This new paramedic approach can promisingly capture essential physical chemistry of the complicated and multistep MBH reaction mechanism, and the energy profiles found with this model appear reasonably insensitive to the level of theory used for energy calculations. Thus, it should be a useful and computationally cost-effective approach for modeling solvent mediated reaction mechanisms when dynamics simulations are not possible. </p> </div> </div> </div>

Determination of Complex Reaction Mechanisms

2006 ◽  
Author(s):  
John Ross ◽  
Igor Schreiber ◽  
Marcel O. Vlad
Keyword(s):  
Reaction Mechanism ◽  
Reaction Mechanisms ◽  
Reaction Pathway ◽  
Chemical Species ◽  
Rate Coefficients ◽  
Chemical System ◽  
Evolutionary Development ◽  
Complex Reaction ◽  
Oscillatory Reactions

In a chemical system with many chemical species several questions can be asked: what species react with other species: in what temporal order: and with what results? These questions have been asked for over one hundred years about simple and complex chemical systems, and the answers constitute the macroscopic reaction mechanism. In Determination of Complex Reaction Mechanisms authors John Ross, Igor Schreiber, and Marcel Vlad present several systematic approaches for obtaining information on the causal connectivity of chemical species, on correlations of chemical species, on the reaction pathway, and on the reaction mechanism. Basic pulse theory is demonstrated and tested in an experiment on glycolysis. In a second approach, measurements on time series of concentrations are used to construct correlation functions and a theory is developed which shows that from these functions information may be inferred on the reaction pathway, the reaction mechanism, and the centers of control in that mechanism. A third approach is based on application of genetic algorithm methods to the study of the evolutionary development of a reaction mechanism, to the attainment given goals in a mechanism, and to the determination of a reaction mechanism and rate coefficients by comparison with experiment. Responses of non-linear systems to pulses or other perturbations are analyzed, and mechanisms of oscillatory reactions are presented in detail. The concluding chapters give an introduction to bioinformatics and statistical methods for determining reaction mechanisms.

scholarly journals Catalytic mechanism of the colistin resistance protein MCR-1

2021 ◽  
Author(s):  
Reynier Suardíaz ◽  
Emily Lythell ◽  
Philip Hinchliffe ◽  
Marc van der Kamp ◽  
James Spencer ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
Antimicrobial Resistance ◽  
Dft Calculations ◽  
Catalytic Reaction ◽  
Catalytic Mechanism ◽  
Cluster Models ◽  
Colistin Resistance ◽  
Resistance Protein ◽  
Catalytic Reaction Mechanism

Elucidation of the catalytic reaction mechanism of MCR-1 enzyme, responsible for the antimicrobial resistance to colistin, using DFT calculations on cluster models.

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