| Title: |
Theoretical Study of Tautomeric Conformations for 1,2,4-Triazole Derivatives |
| Authors: |
Mahboub, Radia |
| Source: |
Orbital: The Electronic Journal of Chemistry; Orbital - Vol. 13 No. 1 - January-March 2021; 33-38 ; 1984-6428 |
| Publisher Information: |
Instituto de Química, Universidade Federal de Mato Grosso do Sul |
| Publication Year: |
2021 |
| Collection: |
Universidade Federal de Mato Grosso do Sul: UFMS / SEER - Sistema Eletrônico de Editoração de Revistas |
| Subject Terms: |
1,2,4-Triazole; Tautomeric conformations; Methylthioether; Theoretical calculations |
| Description: |
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 |
| Document Type: |
article in journal/newspaper |
| File Description: |
application/pdf |
| Language: |
English |
| Relation: |
https://periodicos.ufms.br/index.php/orbital/article/view/15672/10763; https://periodicos.ufms.br/index.php/orbital/article/view/15672 |
| Availability: |
https://periodicos.ufms.br/index.php/orbital/article/view/15672 |
| Rights: |
Copyright (c) 2021 Orbital: The Electronic Journal of Chemistry ; https://creativecommons.org/licenses/by-nc-nd/4.0 |
| Accession Number: |
edsbas.F614BECD |
| Database: |
BASE |