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Ab initio calculations on structure and stability of BN/CC isosterism in azulene.
Sci Rep. 2023 Jun 24;13(1):10260. doi: 10.1038/s41598-023-37047-7.
Sci Rep. 2023.
PMID: 37355719
Free PMC article.
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.
El-Meligy AB, El-Demerdash SH, Abdel-Rahman MA, Mahmoud MAM, Taketsugu T, El-Nahas AM.
El-Meligy AB, et al.
ACS Omega. 2022 Apr 15;7(16):14222-14238. doi: 10.1021/acsomega.2c00866. eCollection 2022 Apr 26.
ACS Omega. 2022.
PMID: 35559155
Free PMC article.
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A density functional theory study of the molecular structure, reactivity, and spectroscopic properties of 2-(2-mercaptophenyl)-1-azaazulene tautomers and rotamers.
El-Demerdash SH, Halim SA, El-Nahas AM, El-Meligy AB.
El-Demerdash SH, et al. Among authors: el meligy ab.
Sci Rep. 2023 Sep 20;13(1):15626. doi: 10.1038/s41598-023-42450-1.
Sci Rep. 2023.
PMID: 37730839
Free PMC article.
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DFT study, and natural bond orbital (NBO) population analysis of 2-(2-Hydroxyphenyl)-1-azaazulene tautomers and their mercapto analouges.
Halim SA, El-Meligy AB, El-Nahas AM, El-Demerdash SH.
Halim SA, et al. Among authors: el meligy ab.
Sci Rep. 2024 Jan 2;14(1):219. doi: 10.1038/s41598-023-50660-w.
Sci Rep. 2024.
PMID: 38168481
Free PMC article.
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