Si6C18: a bispentalene derivative with two planar tetracoordinate carbons
Fecha
2022-05-30
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Editor
Wiley
ISBN
ISSN
1097-461X
ISSNe
0020-7608
Resumen
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.
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Citación
International Journal of Quantum Chemistry, Vol. 124, N°23 (2024) p. 1-9.
Palabras clave
Chemical bonding analysis, DFT computations, Global minimum, Planar tetracoordinate carbon, Silicon-carbon clusters
Licencia
Atribución-NoComercial-CompartirIgual 3.0 Chile (CC BY-NC-SA 3.0 CL)