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

Abstract 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 res...

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Detalhes bibliográficos
Main Authors: Mohamed A. Abdel-Rahman, Kamal A. Soliman, Safwat Abdel-Azeim, Ahmed M. El-Nahas, Tetsuya Taketsugu, Takahito Nakajima, Asmaa B. El-Meligy
Formato: Artigo
Idioma:English
Publicado em: Nature Portfolio 2023-06-01
Colecção:Scientific Reports
Acesso em linha:https://doi.org/10.1038/s41598-023-37047-7