A density functional theory study of the molecular structure, reactivity, and spectroscopic properties of 2-(2-mercaptophenyl)-1-azaazulene tautomers and rotamers

Five stable tautomer and rotamers of the 2-(2-Mercaptophenyl)-1-azaazulene (thiol, thione, R1, R2, and R3) molecules were studied using density functional theory (DFT). The geometries of the studied tautomer and rotamers were fully optimized at the B3LYP/6-31G(d,p) level. Thermodynamic calculations...

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Detalles Bibliográficos
Autores principales: El-Demerdash, Safinaz H., Halim, Shimaa Abdel, El-Nahas, Ahmed M., El-Meligy, Asmaa B.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2023
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10511447/
https://www.ncbi.nlm.nih.gov/pubmed/37730839
http://dx.doi.org/10.1038/s41598-023-42450-1

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10511447/
https://www.ncbi.nlm.nih.gov/pubmed/37730839
http://dx.doi.org/10.1038/s41598-023-42450-1

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