Examinando por Autor "Arias-Olivares, David"
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Ítem Analysis of the electronic delocalization in some isoelectronic analogues of B12doped with beryllium and/or carbon(Royal Society of Chemistry, 2020-06-07) Islas, Rafael; Inostroza, Diego; Arias-Olivares, David; Zúñiga-Gutiérrez, Bernardo; Poater, JordiIn the current work, a new family of isoelectronic analogues to B12is reported. The construction of this family was performed through the isoelectronic substitution principle to generate species such as B11C+, B11Be−, B10BeC, B10C22+, B10Be22−B9Be2C−, and B9BeC2+. The search for the global minimum was realized by utilizing genetic algorithms, while the induced magnetic field, electronic localization function, magnetic current densities, and multicenter aromaticity criteria were calculated to understand their electronic delocalization. Our results show that, in general, C atoms avoid hypercoordination, whereas we have found species with Be atoms located in hypercoordinated positions that are relatively stable. Our analysis of aromaticity indicates that B12has double σ and π disk aromaticity. Mono, double or triple substitution of B by C+or Be−reduces somewhat the aromaticity of the clusters, but less in the case of Be−substitution.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, RafaelIn 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.Ítem How the Orientation of BN Units Influences the Aromaticity of Some Iminobora-Benzenes(American Chemical Society, 2025-02) Diego, Luz; Arias-Olivares, David; Moreno, Diego V; Cerpa, Erick; Islas, RafaelIn 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.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, RafaelIn 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.Ítem Metallaborazines: To Be or Not to Be Delocalized(American Chemical Society, 2021-08) Islas, Rafael; Arias-Olivares, David; Becerra-Buitrago, Andrés; García-Sánchez, Luis Carlos; Méndez-Ayón, Lya Neftaly; Zuniga-Gutierrez, BernardoIn the current work, the analysis of the electronic delocalization of some metallacycles, based on borazine, was realized by employing magnetic criteria, such as the induced magnetic field and magnetically induced current densities, and electronic criteria, such as adaptative natural density partitioning and the analysis of molecular orbitals. The current metallaborazines were generated from isoelectronic substitutions. The main question is whether the electronic delocalization increases or decreases. The results showed that metal-N bonded borazines could be cataloged as delocalized compounds. On the other hand, the metal-B bonded borazines could be cataloged as nonaromatic (or weak aromatic) compounds based on the results of this analysis.