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The exhaustive exploration of the potential energy surfaces of CEM (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.
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http://dx.doi.org/10.1021/acs.jpca.1c02002 | DOI Listing |
Chemphyschem
August 2025
Department of Chemistry and Biochemistry, San Diego State University, San Diego, California, 92182-1030, USA.
Here, four stationary points with a planar tetracoordinate carbon (ptC) atom that are considered as anti-van't Hoff Le Bel molecules have been computationally identified for the first time within CNH elemental composition. In total, 99 stationary points of CNH ranging from 0.00 to 186.
View Article and Find Full Text PDFJ Chem Phys
July 2025
Institute of Molecular Science, Shanxi University, 92 Wucheng Road, Taiyuan, Shanxi 030006, China.
The recently reported series of molecular rotors containing planar hypercoordinate carbons is fascinating; their structural fluxionality is driven by multicenter delocalized bonds, similar to boron-based nano-rotors. Herein, we introduce a new cluster with unique fluxional behavior, OLi4H3-, containing a planar tetracoordinate oxygen (ptO) atom. Dynamic simulations show that the ligand Li and H atoms can rotate around the central ptO atom, exhibiting intriguing structural fluxionality even at room temperature.
View Article and Find Full Text PDFDalton Trans
June 2025
The Key Laboratory of the Materials for Energy Conversion and Storage of Shanxi Province, Institute of Molecular Science, Shanxi University, 92 Wucheng Road, Taiyuan, Shanxi, 030006, People's Republic of China.
Planar hypercoordinate oxygen clusters have remained challenging due to oxygen's high electronegativity and versatile bonding capabilities. Herein, OMgS, a dynamically stable global minimum with a planar tetracoordinate oxygen, is designed theoretically. Its planar configuration is dominated by electrostatic interactions rather than covalent interactions.
View Article and Find Full Text PDFChemphyschem
August 2025
Advanced Computational Chemistry Centre, Cotton University, Panbazar, Guwahati, Assam, 781001, India.
Planar tetracoordinate fluorine (ptF) species are rare and exotic due to the extreme electronegativity of fluorine. Herein, a ptF species is predicted in the binary LiF and NaF clusters. The global minimum of the clusters features C geometry and are stabilized by significant electrostatic interaction.
View Article and Find Full Text PDFJ Am Chem Soc
June 2025
Institut für Anorganische und Analytische Chemie, Goethe-Universität Frankfurt, Max-von-Laue-Straße 7, D-60438 Frankfurt am Main, Germany.
The ability to activate small molecules is imparted to 9,10-dihydro-9,10-diboraanthracenes (DBAs) through the injection of two electrons. We report on the activation of fluorobenzenes CFH by the doubly reduced, structurally constrained DBA [] in THF (: 1,3,4,5,6). Compound is a 9,10-diphenyl DBA, forced into planarity by methylene bridges between the phenyl substituents and the DBA core.
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