Theoretical Study of Tautomeric Conformations for 1,2,4-Triazole Derivatives
Autor: | Radia Mahboub |
---|---|
Jazyk: | angličtina |
Rok vydání: | 2021 |
Předmět: | |
Zdroj: | Orbital: The Electronic Journal of Chemistry, Vol 13, Iss 1, Pp 33-38 (2021) |
Druh dokumentu: | article |
ISSN: | 1984-6428 |
DOI: | 10.17807/orbital.v13i1.1582 |
Popis: | We have performing theoretical calculations of the 1,2,4-triazole derivatives using DFT B3LYP method to study the tautomeric conformations of 1,2,4-triazole-3-thiol (TL 2A and TL 2C) and 1,2,4-triazole-3-thione (TL 2B) derivatives. Then, we compare the obtained results to methyltriazole thioether (MTE 1). The full geometry optimizations were carried out using 6-31G basis set. The frontier orbital energy, atomic net charges were discussed. DOI: http://dx.doi.org/10.17807/orbital.v13i1.1582 |
Databáze: | Directory of Open Access Journals |
Externí odkaz: |