Diego Luz, Arias-Olivares David, Moreno Diego V, Cerpa Erick, Islas Rafael
Doctorado en Fisicoquímica Molecular, Facultad de Ciencias Exactas, Universidad Andres Bello, Av. República 275, Santiago 8370146, Chile.
Center of Applied Nanoscience (CANS), Facultad de Ciencias Exactas, Universidad Andres Bello, Av. República 275, Santiago 8370146, Chile.
ACS Omega. 2025 Feb 7;10(6):5900-5908. doi: 10.1021/acsomega.4c09769. eCollection 2025 Feb 18.
In the current work, the impact of the orientation of the BN units in some proposed isomers of -benzene (BCNH) 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 ) 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.
在当前工作中，分析了硼氮单元的取向对一些所提出的-苯（BCNH）异构体的影响。该分析旨在确定该取向在电子离域（芳香性）中是否起重要作用。硼氮单元的交替产生了几种异构体，这些异构体是任意构建并系统构建的，主要目的是测量它们各自的电子离域情况。为了分析芳香性，采用了多种方法（AdNDP、AV1245、AVmin、ELF、LOL、MICD等），所有这些方法都产生了一致的趋势。此外，硼氮单元的交替不仅影响电子离域，还影响相对稳定性，异构体之间观察到的相对能量值高达85千卡/摩尔。有趣的是，最具芳香性的异构体是最不稳定的异构体，而最稳定的异构体在某些方法中是芳香性最低的。
