Examinando por Autor "Thimmakondu, Venkatesan S."

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    Si6C18: a bispentalene derivative with two planar tetracoordinate carbons
    (Wiley, 2022-05-30) Inostroza, Diego; Leyva-Parra, Luis; Yañez, Osvaldo; Cruz, César J.; Garza, Jorge; García, Víctor; Thimmakondu, Venkatesan S.; Cerón, María Luisa; Tiznado, William
    Here we show that substituting the ten protons in the dianion of a bispentalene derivative (C18H102 ) by six Si2+ dications produces a minimum energy structure with two planar tetracoordinate carbons (ptC). In Si6C18, the ptCs are embedded in the terminal C5 pentagonal rings and participate in a three-center, two-electron (3c-2e) SiptC-Si σ-bond. Our exploration of the potential energy surface identifies a triphenylene derivative as the putative global minimum. Nevertheless, robustness to Born–Oppenheimer molecular dynamics (BOMD) simulations at 900 and 1500 K supports bispentalene derivative kinetic stability. Chemical bonding analysis reveals ten delocalized π-bonds, which, according to Hückel's 4n + 2 π-electron rule, would classify it as an aromatic system. Magnetically induced current density analysis reveals the presence of intense local paratropic currents and a weakly global diatropic current, the latter agreeing with the possible global aromatic character of this specie.