How the Orientation of BN Units Influences the Aromaticity of Some Iminobora-Benzenes
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Fecha
2025-02
Autores
Diego, Luz
Arias-Olivares, David
Moreno, Diego V
Cerpa, Erick
Islas, Rafael
Profesor/a Guía
Facultad/escuela
Idioma
en
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Editor
American Chemical Society
Nombre de Curso
Licencia CC
CC BY LICENSE
Licencia CC
Resumen
In the current work, the impact of the orientation of the BN units in some proposed isomers of iminobora-benzene (B6C6N6H6) is analyzed. The analysis is oriented toward determining whether the orientation plays an important role in electronic delocalization (aromaticity). The alternation of the BN units generates several isomers, which were built arbitrarily and systematically with the main goal of measuring their respective electronic delocalization. For the analysis of aromaticity, multiple methodologies (AdNDP, AV1245, AVmin, ELF, LOL, MICD, and Bind) were employed, all of which produced consistent trends. Moreover, the alternation of the BN units affects not only electronic delocalization but also relative stability, with relative energy values of up to 85 kcal/mol observed among the isomers. Interestingly, the most aromatic isomer is the least stable isomer, while the most stable isomer is, with some methodologies, the least aromatic. © 2025 The Authors. Published by American Chemical Society.
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Palabras clave
Density Functional Theory; Aromatic Compound; Polycyclic Aromatic Hydrocarbons
Citación
DOI
10.1021/acsomega.4c09769