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

por El-Demerdash, Safinaz H., Halim, Shimaa Abdel, El-Nahas, Ahmed M., El-Meligy, Asmaa B.
Publicado 2023

Ab initio calculations on structure and stability of BN/CC isosterism in azulene

por Abdel-Rahman, Mohamed A., Soliman, Kamal A., Abdel-Azeim, Safwat, El-Nahas, Ahmed M., Taketsugu, Tetsuya, Nakajima, Takahito, El-Meligy, Asmaa B.
Publicado 2023

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

por El-Meligy, Asmaa B., El-Demerdash, Safinaz H., Abdel-Rahman, Mohamed A., Mahmoud, Mohamed A. M., Taketsugu, Tetsuya, El-Nahas, Ahmed M.
Publicado 2022