Preprint Article Version 1 Preserved in Portico This version is not peer-reviewed

Tetrel Bonding in CB11H11 Carbonium Ylide

Version 1 : Received: 12 March 2021 / Approved: 15 March 2021 / Online: 15 March 2021 (11:59:59 CET)

A peer-reviewed article of this Preprint also exists.

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

Journal reference: Crystals 2021, 11, 391
DOI: 10.3390/cryst11040391

Abstract

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, sulphur and chlorine atomic centers in neutral molecules as well as anions H(-), OH(-) and F(-). The empty radial 2pr vacant orbital on the carbon center 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 funcion (ELF). The thermochemistry and topological analysis of the complexes {CB11H11:LB} are comprehensively analyzed, and classified according to sharing 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.

Subject Areas

Lewis acid; carborane; carbonium ylide; tetrel bond; quantum chemistry; electron density; ELF

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