Iodine catalyzed Mukaiyama-Michael reaction: experimental evaluation of catalytic effect in conjunction with computational study of the reaction mechanism

2012 ◽  
Vol 25 (12) ◽  
pp. 1228-1235 ◽  
Author(s):  
Sanjib Deuri ◽  
Prodeep Phukan
Keyword(s):  
Reaction Mechanism ◽  
Experimental Evaluation ◽  
Catalytic Effect ◽  
Michael Reaction ◽  
Computational Study

scholarly journals A computational study for the reaction mechanism of metal-free cyanomethylation of aryl alkynoates with acetonitrile

RSC Advances ◽  
2021 ◽  
Vol 11 (30) ◽  
pp. 18246-18251
Author(s):  
Selçuk Eşsiz
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Density Functional ◽  
Computational Study ◽  
Coupled Cluster ◽  
Functional Theory ◽  
Metal Free ◽  
Coupled Cluster Methods ◽  
High Level ◽  
Cluster Methods

A computational study of metal-free cyanomethylation and cyclization of aryl alkynoates with acetonitrile is carried out employing density functional theory and high-level coupled-cluster methods, such as [CCSD(T)].

A computational study on the mechanism of ynamide-mediated amide bond formation from carboxylic acids and amines

2017 ◽  
Vol 15 (30) ◽  
pp. 6367-6374 ◽  
Author(s):  
Song-Lin Zhang ◽  
Hai-Xing Wan ◽  
Zhu-Qin Deng
Keyword(s):  
Reaction Mechanism ◽  
Carboxylic Acids ◽  
Computational Study ◽  
Bond Formation ◽  
Amide Bond ◽  
Reactivity Pattern ◽  
Amide Bond Formation ◽  
Coupling Reagent ◽  
Catalytic Effects ◽  
Acid Substrate

A detailed computational study is presented on the reaction mechanism of ynamide-mediated condensation of carboxylic acids with amines to produce amides, which elucidates the reactivity pattern of the coupling reagent ynamide and discloses crucial bifunctional catalytic effects of the carboxylic acid substrate during aminolysis.

scholarly journals Theoretical study on the thermal dissociation of FOX-7 promoted by NO2

2021 ◽  
Author(s):  
Shuhui Yin ◽  
Qiong Zhu ◽  
Jianyong Liu ◽  
Panwang Zhou
Keyword(s):  
Reaction Mechanism ◽  
Hot Spots ◽  
Quantum Chemical ◽  
High Performance ◽  
Catalytic Effect ◽  
Theoretical Study ◽  
Energetic Material ◽  
Thermal Dissociation ◽  
Bimolecular Reaction ◽  
Low Sensitivity

1,1-diamino-2,2-dinitroethene (FOX-7) is a novel energetic material with high performance and low sensitivity. In order to deeply understand the reaction mechanism in the initiation “hot spots” of FOX-7 and reveal the growth mechanism of these initiation “hot spots” in the explosion process, the detailed mechanisms of bimolecular reaction of NO2 and FOX-7, as well as the subsequent reactions have been investigated by the quantum chemical calculations. The mechanism of NO2 and FOX-7 bimolecular reaction and the catalytic effect of NO2 were revealed by three key dissociation paths. It is demonstrated that the NO2 molecule plays an important role in promoting the decomposition of the FOX-7 molecule, and the main exothermic pathways were the reactions between oxidizing intermediates (NO, NO2), and reducing intermediates (CO, NH3).

scholarly journals A combined experimental and computational study on the reaction of fluoroarenes with Mg–Mg, Mg–Zn, Mg–Al and Al–Zn bonds

2018 ◽  
Vol 9 (8) ◽  
pp. 2348-2356 ◽  
Author(s):  
Clare Bakewell ◽  
Bryan J. Ward ◽  
Andrew J. P. White ◽  
Mark R. Crimmin
Keyword(s):  
Reaction Mechanism ◽  
Computational Study ◽  
The Other

Through a combined experimental and computational (DFT) approach, the reaction mechanism of the addition of fluoroarenes to Mg–Mg bonds has been determined as a concerted SNAr-like pathway in which one Mg centre acts as a nucleophile and the other an electrophile.

scholarly journals Uncatalyzed conjugate addition of organozinc halides to enones in DME: a combined experimental/computational study on the role of the solvent and the reaction mechanism

2020 ◽  
Vol 11 (1) ◽  
pp. 257-263 ◽  
Author(s):  
Gianluca Casotti ◽  
Gianluca Ciancaleoni ◽  
Filippo Lipparini ◽  
Chiara Nieri ◽  
Anna Iuliano
Keyword(s):  
Reaction Mechanism ◽  
Addition Reaction ◽  
Computational Study ◽  
Conjugate Addition

The reaction mechanism of a new conjugate addition reaction of organozinc halides to enones is disclosed by a combined experimental/computational study.

A computational study to unravel the selectivity in an iron-catalysed [3 + 2] cycloaddition of aziridine and heterocumulenes

RSC Advances ◽  
2015 ◽  
Vol 5 (115) ◽  
pp. 95379-95384 ◽  
Author(s):  
Debashis Adhikari
Keyword(s):  
Reaction Mechanism ◽  
Computational Study ◽  
Product Formation ◽  
Iron Salts

The reaction mechanism of cycloaddition between phenyl aziridine and heterocumulene catalysed by iron salts in water has been modeled computationally to trace the origin of excellent regioselectivity toward 5-substituted product formation.

scholarly journals Reaction Mechanism of an Intramolecular Oxime Transfer Reaction: A Computational Study

2014 ◽  
Vol 79 (5) ◽  
pp. 2006-2014 ◽  
Author(s):  
Jani Moilanen ◽  
Antti Neuvonen ◽  
Petri Pihko
Keyword(s):  
Reaction Mechanism ◽  
Transfer Reaction ◽  
Computational Study

scholarly journals A computational study on the reaction mechanism of neutral phenol with formaldehyde in aqueous solution

2016 ◽  
Vol 41 (2) ◽  
pp. 144-152 ◽  
Author(s):  
Ming Cao ◽  
Taohong Li ◽  
Zhigang Wu ◽  
Jiankun Liang ◽  
Xiaoguang Xie ◽  
...  
Keyword(s):  
Aqueous Solution ◽  
Reaction Mechanism ◽  
Computational Study
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