scholarly journals Computational Study of the Alkylation Reaction of the Nitrogen Mustard Mechlorethamine Using NBO Model and the QTAIM Theory

2013 ◽  
Vol 03 (04) ◽  
pp. 127-137 ◽  
Author(s):  
Michell O. Almeida ◽  
Sérgio Henrique D. M. Faria
Keyword(s):  
Nitrogen Mustard ◽  
Computational Study ◽  
Alkylation Reaction

scholarly journals Experimental and Computational Studies on N-alkylation Reaction of N-Benzoyl 5-(Aminomethyl)Tetrazole

Chemistry ◽  
2021 ◽  
Vol 3 (3) ◽  
pp. 704-713
Author(s):  
Younas Aouine ◽  
Aaziz Jmiai ◽  
Anouar Alami ◽  
Abdallah El Asri ◽  
Souad El Issami ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Nmr Spectroscopy ◽  
Density Functional ◽  
Computational Study ◽  
Benzyl Bromide ◽  
13C Nmr Spectroscopy ◽  
Alkylation Reaction ◽  
Computational Studies ◽  
Functional Theory ◽  
1H And 13C Nmr

The N-alkylation reaction of N-benzoyl 5-(aminomethyl)tetrazole (5-AMT) with benzyl bromide was carried out in the presence of K2CO3 as a base. Two separable regioisomers were obtained, thus their purification led to determine the proportion of each of them, and their structures were attributed essentially based on 1H and 13C NMR spectroscopy in addition to the elemental analysis and MS data. In order to confirm the results obtained at the synthesis level, a computational study was carried out by application of density functional theory (DFT) using the Becke three-parameter hybrid exchange functional and the Lee-Yang-Parr correlation functional (B3LYP).

scholarly journals Hydride Transfer versus Deprotonation Kinetics in the Isobutane–Propene Alkylation Reaction: A Computational Study

ACS Catalysis ◽  
2017 ◽  
Vol 7 (12) ◽  
pp. 8613-8627 ◽  
Author(s):  
Chong Liu ◽  
Rutger A. van Santen ◽  
Ali Poursaeidesfahani ◽  
Thijs J. H. Vlugt ◽  
Evgeny A. Pidko ◽  
...  
Keyword(s):  
Computational Study ◽  
Hydride Transfer ◽  
Alkylation Reaction
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