Theoretical Study of Alkylation of 4-amino-1,2,4-Triazol in Presence of Aluminium Chloride

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AuteurKPOTIN, ASSONGBA GASTON
AuteurKUEVI, URBAIN AMAH
AuteurKPOTA HOUNGUE, MAHOUGBE TATA ALICE
AuteurATOHOUN, YACOLE GUY SYLVAIN
AuteurMENSAH, JEAN BAPTISTE
Date d'ajout2026-06-02T16:06:57Z
Date de disponibilite2026-06-02T16:06:57Z
Date de publication2017
ResumeThe theoretical study of alkylation of 4-amino-1,2,4-triazol (C2N4H4) in the presence of aluminum chloride (AlCl3) was carried out by quantum chemical methods HF and DFT, in Lanl2Dz basis set. The results show that N-alkyl product is favorable thermodynamically. And the aluminum chloride decreases the activation energy.
Autre identifiantBECDB-4201
URIhttps://dspace.uac.bj/handle/123456789/4023
Languefr
Fait partie deJournal of Computational Methods in Molecular Design
SujetAlkylation
Sujet4-amino-1
Sujet2
Sujet4-triazol
SujetAluminum chloride
SujetHF
SujetDFT
SujetLanl2dz
TitreTheoretical Study of Alkylation of 4-amino-1,2,4-Triazol in Presence of Aluminium Chloride
TypeArticle

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