Theoretical Study of Tautomeric Conformations for 1,2,4-Triazole Derivatives

Autor:	Radia Mahboub
Jazyk:	angličtina
Rok vydání:	2021
Předmět:	1 2 4-triazole tautomeric conformations methylthioether theoretical calculations Science Chemistry QD1-999
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:	https://doaj.org/article/bf4901082fcc44319253800f0732c029 Zobrazit plný text záznamu View record in DOAJ Plný text ve formátu PDF