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

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.

• Autores: Diego, Luz; Arias-Olivares, David; Vicente, Diego; Cerpa, Erick; Islas, Rafael
• Tipo de recurso: Article of investigation
• Fecha de publicación: 2025
• Institución: Universidad de Ciencias Aplicadas y Ambientales U.D.C.A
• Repositorio: Repositorio Institucional UDCA
• Idioma: eng
• OAI Identifier: oai:repository.udca.edu.co:11158/6322
• Acceso en línea: https://repository.udca.edu.co/handle/11158/6322; https://doi.org/10.1021/acsomega.4c09769; https://repository.udca.edu.co/
• Palabra clave: 540 - Química y ciencias afines; Energía; Compuestos aromáticos; Estructura molecular; Diodos
• Rights: openAccess
• License: https://creativecommons.org/licenses/by-nc-sa/4.0/legalcode.es