Experimental and Computational Studies on <i>N</i>-alkylation Reaction of <i>N</i>-Benzoyl 5-(Aminomethyl)Tetrazole
Younas Aouine,
Aaziz Jmiai,
Anouar Alami,
Abdallah El Asri,
Souad El Issami,
Idriss Bakas
Affiliations
Younas Aouine
Team of Organic Chemistry and Valorization of Natural Substances (COVSN), Faculty of Sciences, Ibn Zohr University, P.O. Box 8106 Cité Dakhla, Agadir 80000, Morocco
Aaziz Jmiai
Applied Physical Chemistry and Environment Team, Faculty of Sciences, Ibn Zohr University, P.O. Box 8106 Cité Dakhla, Agadir 80000, Morocco
Anouar Alami
Laboratory Engineering Laboratory of Organometallic, Molecular Materials and Environment (LIMOME), Faculty of Sciences, Sidi Mohammed Ben Abdellah University, Fez 30000, Morocco
Abdallah El Asri
Applied Physical Chemistry and Environment Team, Faculty of Sciences, Ibn Zohr University, P.O. Box 8106 Cité Dakhla, Agadir 80000, Morocco
Souad El Issami
Applied Physical Chemistry and Environment Team, Faculty of Sciences, Ibn Zohr University, P.O. Box 8106 Cité Dakhla, Agadir 80000, Morocco
Idriss Bakas
Team Catalysis and Environment, Faculty of Sciences, Ibn Zohr University, P.O. Box 8106 Cité Dakhla, Agadir 80000, Morocco
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).
