Examinando por Autor "Moreno, Diego V."

Mostrando 1 - 2 de 2
  • No hay miniatura disponible
    Ítem
    How the Orientation of BN Units Influences the Aromaticity of Some Iminobora-Benzenes
    (American Chemical Society, 0025-02) Diego, Luz; Arias-Olivares, David; Moreno, Diego V.; Cerpa, Erick; Islas, Rafael
    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.
  • No hay miniatura disponible
    Ítem
    In Silico Analysis of the Aromaticity of Some Carbo-Metallabenzenes and Carbo-Dimetallabenzenes (Carbo-mers Proposed from Metallabenzenes)
    (American Chemical Society, 2024-03-09) Arias-Olivares, David; Becerra-Buitrago, Andrés; García-Sánchez, Luis Carlos; Moreno, Diego V.; Islas, Rafael
    In the current work, we introduce a novel class of molecules termed carbo-metallabenzenes, and their aromaticity has been comprehensively analyzed. The molecules were strategically designed with the insertion of acetylene (C≡C or C2) units in some selected metallabenzenes. Furthermore, if a second metallic unit is inserted (replacing a sp2 carbon) in the carbo-metallabenzenes rings, a new family of carbo-mers is generated, and this second group has been named as carbo-dimetallabenzenes. The primary objective of this work is to ascertain, through various methodologies, whether these newly proposed molecules retain the aromatic characteristics observed in carbo-benzene. The methodologies employed for bond analysis and aromaticity exploration include the analysis of the molecular orbitals, energy decomposition analysis, electron density of delocalized bonds, magnetically induced current density, and the induced magnetic field (Bind). This study sheds light on that the insertion of the metallic centers reduces the electronic delocalization and their aromaticity is, in some cases, comparable with the electronic delocalization of the inorganic iminobora-borazine and also provides valuable insights into their electronic structure through a multifaceted analysis.