loading page

Si6C18: A Bispentalene Derivative with Two Planar tetracoordinate Carbons
  • +5
  • Diego Inostroza,
  • Luis Leyva-Parra,
  • Osvaldo Yañez,
  • J. César Cruz,
  • Jorge Garza-Olguin,
  • Victor Garcia,
  • Venkatesan Thimmakondu,
  • William Tiznado
Diego Inostroza
Universidad Andres Bello

Corresponding Author:[email protected]

Author Profile
Luis Leyva-Parra
Universidad Andres Bello
Author Profile
Osvaldo Yañez
Universidad de Las Américas
Author Profile
J. César Cruz
Universidad Autónoma Metropolitana Iztapalapa
Author Profile
Jorge Garza-Olguin
Universidad Autonoma Metropolitana Iztapalapa
Author Profile
Victor Garcia
Universidad Nacional Mayor de San Marcos
Author Profile
Venkatesan Thimmakondu
San Diego State University
Author Profile
William Tiznado
Universidad Andres Bello
Author Profile


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) Si-ptC-Si σ-bond. Our exploration of the potential energy surface identifies a triphenylene derivative as the putative global minimum. But 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.
31 May 2022Submitted to International Journal of Quantum Chemistry
01 Jun 2022Submission Checks Completed
01 Jun 2022Assigned to Editor
01 Jun 2022Reviewer(s) Assigned
20 Jul 2022Review(s) Completed, Editorial Evaluation Pending
20 Jul 2022Editorial Decision: Revise Minor
02 Aug 20221st Revision Received
02 Aug 2022Submission Checks Completed
02 Aug 2022Assigned to Editor
02 Aug 2022Reviewer(s) Assigned
03 Aug 2022Review(s) Completed, Editorial Evaluation Pending
10 Aug 2022Editorial Decision: Accept