How the Orientation of BN Units Influences the Aromaticity of Some Iminobora-Benzenes DOI Creative Commons

Luz Diego,

David Arias‐Olivares,

Diego Moreno

и другие.

ACS Omega, Год журнала: 2025, Номер 10(6), С. 5900 - 5908

Опубликована: Фев. 7, 2025

In the current work, impact of orientation BN units in some proposed isomers iminobora-benzene (B6C6N6H6) is analyzed. The analysis oriented toward determining whether plays an important role electronic delocalization (aromaticity). alternation generates several isomers, which were built arbitrarily and systematically with main goal measuring their respective delocalization. For aromaticity, multiple methodologies (AdNDP, AV1245, AVmin, ELF, LOL, MICD, B ind) employed, all produced consistent trends. Moreover, affects not only but also relative stability, energy values up to 85 kcal/mol observed among isomers. Interestingly, most aromatic isomer least stable isomer, while is, methodologies, aromatic.

Язык: Английский

How the Orientation of BN Units Influences the Aromaticity of Some Iminobora-Benzenes DOI Creative Commons

Luz Diego,

David Arias‐Olivares,

Diego Moreno

и другие.

ACS Omega, Год журнала: 2025, Номер 10(6), С. 5900 - 5908

Опубликована: Фев. 7, 2025

In the current work, impact of orientation BN units in some proposed isomers iminobora-benzene (B6C6N6H6) is analyzed. The analysis oriented toward determining whether plays an important role electronic delocalization (aromaticity). alternation generates several isomers, which were built arbitrarily and systematically with main goal measuring their respective delocalization. For aromaticity, multiple methodologies (AdNDP, AV1245, AVmin, ELF, LOL, MICD, B ind) employed, all produced consistent trends. Moreover, affects not only but also relative stability, energy values up to 85 kcal/mol observed among isomers. Interestingly, most aromatic isomer least stable isomer, while is, methodologies, aromatic.

Язык: Английский

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