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

Herein, we investigated the thermodynamic stability and opto-electronic properties of a newly BN-doped azulene. The gas-phase formation enthalpies of 11 BN-doped azulene were calculated by the atomization energy method using three computational models (CBS-APNO, CBS-QB3, and G3MP2). The results sugg...

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Detalles Bibliográficos
Autores principales:	Abdel-Rahman, Mohamed A., Soliman, Kamal A., Abdel-Azeim, Safwat, El-Nahas, Ahmed M., Taketsugu, Tetsuya, Nakajima, Takahito, 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/PMC10290675/ https://www.ncbi.nlm.nih.gov/pubmed/37355719 http://dx.doi.org/10.1038/s41598-023-37047-7

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