Structures, Energetics, and Spectra of (NH) and (OH) Tautomers of 2-(2-Hydroxyphenyl)-1-azaazulene: A Density Functional Theory/Time-Dependent Density Functional Theory Study

[Image: see text] Tautomerization of 2-(2-hydroxyphenyl)-1-azaazulene (2OHPhAZ) in the gas phase and ethanol has been studied using B3LYP, M06-2X, and ωB97XD density functional theory (DFT) with different basis sets. For more accurate data, energies were refined at CCSD(T)/6-311++G(2d,2p) in the gas...

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Detalles Bibliográficos
Autores principales: El-Meligy, Asmaa B., El-Demerdash, Safinaz H., Abdel-Rahman, Mohamed A., Mahmoud, Mohamed A. M., Taketsugu, Tetsuya, El-Nahas, Ahmed M.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9089341/
https://www.ncbi.nlm.nih.gov/pubmed/35559155
http://dx.doi.org/10.1021/acsomega.2c00866

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