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

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dc.contributor.authorKPOTIN, ASSONGBA GASTON
dc.contributor.authorKUEVI, URBAIN AMAH
dc.contributor.authorKPOTA HOUNGUE, MAHOUGBE TATA ALICE
dc.contributor.authorATOHOUN, YACOLÈ GUY SYLVAIN
dc.contributor.authorMENSAH, JEAN-BAPTISTE
dc.date.accessioned2026-06-02T16:06:57Z
dc.date.available2026-06-02T16:06:57Z
dc.date.issued2017
dc.description.abstractThe 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.
dc.identifier.otherBECDB-4201
dc.identifier.urihttps://dspace.uac.bj/handle/123456789/4023
dc.language.isofr
dc.relation.ispartofJournal of Computational Methods in Molecular Design
dc.subjectAlkylation
dc.subject4-amino-1
dc.subject2
dc.subject4-triazol
dc.subjectAluminum chloride
dc.subjectHF
dc.subjectDFT
dc.subjectLanl2DZ
dc.titleTheoretical Study of Alkylation of 4-amino-1,2,4-Triazol in Presence of Aluminium Chloride
dc.typeArticle

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