scholarly journals Click-chemistry approach to azacycloalkene monosulfonyl diamines: synthesis and computational analysis of the reaction mechanism

RSC Advances ◽  
2012 ◽  
Vol 2 (28) ◽  
pp. 10652 ◽  
Author(s):  
Alessandro Contini ◽  
Emanuela Erba
Keyword(s):  
Reaction Mechanism ◽  
Click Chemistry ◽  
Computational Analysis

scholarly journals Alkaline oxidative degradation of diphenylmethane structures — Activation energy and computational analysis of the reaction mechanism

2001 ◽  
Vol 79 (9) ◽  
pp. 1394-1401
Author(s):  
Lubo Jurasek ◽  
Lívia Krištofová ◽  
Yujun Sun ◽  
Dimitris S Argyropoulos
Keyword(s):  
Activation Energy ◽  
Reaction Mechanism ◽  
Computational Analysis ◽  
Model Compound ◽  
Degradation Products ◽  
Oxidative Degradation ◽  
Semiempirical Method ◽  
Activation Energies ◽  
Ring Cleavage ◽  
Residual Lignin

A diphenylmethane model compound (2,2'-methylenebis[6-methoxy-4-methylphenol]) and residual kraft lignin were treated with alkaline hydrogen peroxide. Kinetic data for the disappearance of the model and the diphenylmethane structures in the residual lignin was collected. The activation energies for the degradation were found to be similar (54 ± 11 kJ mol–1 for the model and 58 ± 5 kJ mol–1 for the residual lignin). A comparison of the activation energies with the data of a previous study on a biphenyl model compound (3,3'-dimethoxy-5,5'-dimethyl-[1,1'-biphenyl]-2,2'-diol) showed a substantially higher activation energy for the degradation of the latter. Pathways for the degradation of 2,2'-methylenebis[6-methoxy-4-methylphenol] were proposed and the intermediates subjected to computational analysis using a semiempirical method (PM3). The results suggest that initially a common pathway exists, resulting in 2-[2-hydroxy-3-methoxy-5-methyl-phenylmethyl]-4-methyl-2,4-hexadienedioic acid. Then the pathway branches into three, resulting in three major degradation products. The main driving force of the reactions is the formation of radical sites after reaction with hydroxyl radicals and subsequent radical coupling with perhydroxyl radicals to form peroxides. All the reactions on the pathways are exothermic except for the transformations of peroxides into dioxetanes. The dioxetanes cleave exothermically resulting in ring cleavage and fragmentation. The computed data permitted for the rationalization as to why the diphenylmethane structures appear to be more labile than biphenyl structures under alkaline oxidative conditions.Key words: activation energy, alkaline oxidative degradation, computational chemistry, lignin, reaction mechanism.

scholarly journals Alkaline oxidative degradation of diphenylmethane structures — Activation energy and computational analysis of the reaction mechanism

2001 ◽  
Vol 79 (9) ◽  
pp. 1394-1401 ◽  
Author(s):  
Lubo Jurasek ◽  
Lívia Krištofová ◽  
Yujun Sun ◽  
Dimitris S. Argyropoulos
Keyword(s):  
Activation Energy ◽  
Reaction Mechanism ◽  
Computational Analysis ◽  
Oxidative Degradation

scholarly journals A Brief Minireview of poly-triazole: Alkyne and Azide Substrate Selective, Metal-catalyst Design

2019 ◽  
Author(s):  
Jingpei Huo ◽  
Shu-ni Wang ◽  
Yongpeng Liang ◽  
Xiaohong Hu ◽  
Qianjun Deng ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
Click Chemistry ◽  
Organic Compounds ◽  
Chemical Industry ◽  
Catalyst Design ◽  
Research Progress ◽  
Metal Catalyst ◽  
Atom Economy ◽  
Essential Reactions

Organic compounds that contain poly-triazole are very important intermediates in pharmaceutical and chemical industry. Click chemistry is one of essential reactions that can form C-N bond with high atom economy. The research progress in metals catalyzed Click chemistry of azides and alkynes from the perspective of reaction mechanism is categorized and summarized.

Computational analysis on transition time-period in complex reaction mechanism

2021 ◽  
Author(s):  
Mehboob Ali ◽  
Muhammad Shahzad ◽  
Faisal Sultan ◽  
Soma Mustafa ◽  
Sheikh Rashid
Keyword(s):  
Reaction Mechanism ◽  
Computational Analysis ◽  
Transition Time ◽  
Complex Reaction ◽  
Time Period

Thiol–maleimide “click” chemistry: evaluating the influence of solvent, initiator, and thiol on the reaction mechanism, kinetics, and selectivity

2015 ◽  
Vol 6 (18) ◽  
pp. 3415-3430 ◽  
Author(s):  
Brian H. Northrop ◽  
Stephen H. Frayne ◽  
Umesh Choudhary
Keyword(s):  
Reaction Mechanism ◽  
Click Chemistry ◽  
Click Reactions ◽  
Mechanism And Kinetics ◽  
Kinetics Of ◽  
Influence Of Solvent

The mechanism and kinetics of thiol–maleimide “click” reactions have been modeled computationally under a variety of conditions and further investigated using experimental competition reactions.

Arylation of enelactams using TIPSOTf: reaction scope and mechanistic insight

2021 ◽  
Author(s):  
Tomasz J. Idzik ◽  
Zofia M. Myk ◽  
Łukasz Struk ◽  
Magdalena Perużyńska ◽  
Gabriela Maciejewska ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
Multinuclear Nmr ◽  
Mechanistic Insight ◽  
Nmr Study ◽  
Wide Range

Triisopropylsilyltrifluoromethanesulfonate can be effectively used for the arylation of a wide range of enelactams. The multinuclear NMR study provided deep insights into the reaction mechanism.

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