Planar Tetracoordinate Carbons in Allene-Type Structures
Menghui Wang, Mesías Orozco‐Ic, Luis Leyva‐Parra, William Tiznado, Jorge Barroso, Yi‐hong Ding, Zhong‐hua Cui, Gabriel Merino
Abstract
(E = Si-Pb; M = Li and Na) revealed seven global minima containing a planar tetracoordinate carbon (ptC). The design, based on a π-localization strategy, resulted in a ptC with two double bonds forming a linear or a bent allene-type E═C═E motif. The magnetic response of the bent E═C═E fragments support a σ-aromaticity. The bonding analysis indicated that the ptCs form C-E covalent bonds and C-M electrostatic interactions.
Topics & Concepts
TetracoordinateAlleneBent molecular geometryPlanarCovalent bondChemistryCrystallographyAromaticityStereochemistryMoleculeOrganic chemistryCatalysisComputer scienceComputer graphics (images)Boron and Carbon Nanomaterials ResearchSynthesis and Properties of Aromatic CompoundsOrganoboron and organosilicon chemistry