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Article

Carboranes as Lewis Acids: Tetrel Bonding in CB11H11 Carbonium Ylide

1
Instituto de Quimica Médica (CSIC), Juan de la Cierva, 3, E-28006 Madrid, Spain
2
Instituto de Química-Física “Rocasolano” (CSIC), Serrano, 119, E-28006 Madrid, Spain
*
Author to whom correspondence should be addressed.
Academic Editor: Marina Yu. Stogniy
Crystals 2021, 11(4), 391; https://doi.org/10.3390/cryst11040391
Received: 12 March 2021 / Revised: 2 April 2021 / Accepted: 2 April 2021 / Published: 7 April 2021
(This article belongs to the Special Issue Carborane: Dedicated to the Work of Professor Alan Welch)
High-level quantum-chemical computations (G4MP2) are carried out in the study of complexes featuring tetrel bonding between the carbon atom in the carbenoid CB11H11—obtained by hydride removal in the C-H bond of the known closo-monocarbadodecaborate anion CB11H12(−) and acting as Lewis acid (LA)—and Lewis bases (LB) of different type; the electron donor groups in the tetrel bond feature carbon, nitrogen, oxygen, fluorine, silicon, phosphorus, sulfur, and chlorine atomic centres in neutral molecules as well as anions H(−), OH(−), and F(−). The empty radial 2pr vacant orbital on the carbon centre in CB11H11, which corresponds to the LUMO, acts as a Lewis acid or electron attractor, as shown by the molecular electrostatic potential (MEP) and electron localization function (ELF). The thermochemistry and topological analysis of the complexes {CB11H11:LB} are comprehensively analysed and classified according to shared or closed-shell interactions. ELF analysis shows that the tetrel C⋯X bond ranges from very polarised bonds, as in H11B11C:F(−) to very weak interactions as in H11B11C⋯FH and H11B11C⋯O=C=O. View Full-Text
Keywords: Lewis acid; carborane; carbonium ylide; tetrel bond; quantum chemistry; electron density; ELF Lewis acid; carborane; carbonium ylide; tetrel bond; quantum chemistry; electron density; ELF
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MDPI and ACS Style

Ferrer, M.; Alkorta, I.; Elguero, J.; Oliva-Enrich, J.M. Carboranes as Lewis Acids: Tetrel Bonding in CB11H11 Carbonium Ylide. Crystals 2021, 11, 391. https://doi.org/10.3390/cryst11040391

AMA Style

Ferrer M, Alkorta I, Elguero J, Oliva-Enrich JM. Carboranes as Lewis Acids: Tetrel Bonding in CB11H11 Carbonium Ylide. Crystals. 2021; 11(4):391. https://doi.org/10.3390/cryst11040391

Chicago/Turabian Style

Ferrer, Maxime, Ibon Alkorta, José Elguero, and Josep M. Oliva-Enrich 2021. "Carboranes as Lewis Acids: Tetrel Bonding in CB11H11 Carbonium Ylide" Crystals 11, no. 4: 391. https://doi.org/10.3390/cryst11040391

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