Examinando por Autor "Poater, Jordi"

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    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, Jordi
    In 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.
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    Testing the effectiveness of the isoelectronic substitution principle through the transformation of aromatic osmathiophene derivatives into their inorganic analogues
    (Royal Society of Chemistry, 2017) Vásquez-Espinal, Alejandro; Poater, Jordi; Solà, Miquel; Tiznado, William; Islas, Rafael
    The objective of the current work is to evaluate the effectiveness of the isoelectronic substitution (IS) principle on a series of complexes with the general formula OsCl2(SX3H3)(PH3)2, where X3 represents the moieties CCC, CCB, CCN, CBN, CNB or NCB, formed by substitution of the carbon atoms in CCC by either the isoelectronic B- or N+ separately, or by both. The SX3H3 moiety forms, together with Os, an aromatic five-membered ring (5-MR) called osmathiophene. The preservation of stability and aromaticity in the resulting systems is used to indicate the effectiveness of the IS principle. The aromaticity of the proposed molecules is analyzed according to the magnetic (induced magnetic field (Bind)) and electronic (through the multicenter index (MCI)) criteria. In addition a chemical bonding analysis on selected species is performed by the adaptive natural density partitioning (AdNDP) method. © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique.