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 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 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 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.

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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