Examinando por Autor "Merino, G."

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    Delocalization in Substituted Benzene Dications: A Magnetic Point of View
    (Wiley-VCH Verlag, 2020-06) Orozco-Ic, M.; Barroso, J.; Islas, R.; Merino, G.
    In this work, the induced magnetic field is analyzed for a series of substituted benzenes dications with formula C6R62+ (R=I, At, SeH, SeCH3, TeH, TeCH3), presumably exhibiting concentric aromaticity. Previous studies concluded that in the carbon skeleton, just π-electrons are delocalized. However, our results support that both the σ- and π-electrons are delocalized in the carbon skeleton, combined with a σ-delocalization in the external ring. The role of the relativistic effects in these dications is discussed in detail. © 2020 The Abstract In this work, the induced magnetic field is analyzed for a series of substituted benzenes dications with formula C6R62+ (R=I, At, SeH, SeCH3, TeH, TeCH3), presumably exhibiting concentric aromaticity. Previous studies concluded that in the carbon skeleton, just π-electrons are delocalized. However, our results support that both the σ- and π-electrons are delocalized in the carbon skeleton, combined with a σ-delocalization in the external ring. The role of the relativistic effects in these dications is discussed in detail. © 2020 The Authors. Published by Wiley-VCH Verlag GmbH & Co. KGaA.
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    Planar Hexacoordinate Carbons: Half Covalent, Half Ionic
    (John Wiley and Sons Inc, 2021-04) Leyva-Parra, L.; Diego, L.; Yañez, O.; Inostroza, D.; Barroso, J; Vásquez-Espinal, A.; Merino, G.; Tiznado, W.
    Herein, the first global minima containing a planar hexacoordinate carbon (phC) atom are reported. The fifteen structures belong to the CE3M3+ (E=S–Te and M=Li–Cs) series and satisfy both geometric and electronic criteria to be considered as a true phC. The design strategy consisted of replacing oxygen in the D3h CO3Li3+ structure with heavy and less electronegative chalcogens, inducing a negative charge on the C atom and an attractive electrostatic interaction between C and the alkali-metal cations. The chemical bonding analyses indicate that carbon is covalently bonded to three chalcogens and ionically connected to the three alkali metals. © 2021 Wiley-VCH GmbH
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    Revisiting the rearrangement of Dewar thiophenes
    (MDPI AG, 2020) Gómez, S.; Osorio, E.; Dzib, E.; Islas, R.; Restrepo, A.; Merino, G.
    The mechanism for the walk rearrangement in Dewar thiophenes has been clarified theoretically by studying the evolution of chemical bonds along the intrinsic reaction coordinates. Substituent effects on the overall mechanism are assessed by using combinations of the ring (R = H, CF3) and traveling (X = S, S = O, and CH2) groups. The origins of fluxionality in the S-oxide of perfluorotetramethyl Dewar thiophene are uncovered in this work. Dewar rearrangements are chemical processes that occur with a high degree of synchronicity. These changes are directly related to the activation energy.