Theoretical evidence for the first neutral and anionic global-minimum structures possessing a planar pentacoordinate carbon is reported.
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Addition and Oxidation Reactivity of a Pentacoordinate Nickelacyclobutane.
Chemistry
December 2024
Universiteit Utrecht, Chemistry, Universiteitsweg 99, 3584CG, Utrecht, NETHERLANDS, KINGDOM OF THE.
Nickelacyclobutanes are reactive intermediates in catalytic cycles involving cyclopropanation and insertion reactions. The stoichiometric study of these intermediates has shown that their reactivity is highly influenced by the coordination environment of the nickel center. A pentacoordinated nickelacyclobutane embedded in a diphosphine pincer ligand has been shown to selectively undergo various reactions with exogenous ligands, including [2+2] cycloreversion and carbene transfer to an isocyanide.
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Centro de Química Teórica & Computacional (CQT&C), Facultad de Ciencias Exactas, Departamento de Ciencias Químicas, Universidad Andrés Bello, Avenida República 275, Santiago 837014, Chile.
Ten planar pentacoordinate boron (ppB) systems are reported, each featuring a pentagonal ring composed of tetrels, pnictogens, or their combination around boron. These structures exhibit double aromaticity (σ and π), consistent with Hückel's 4+2 rule, as confirmed by magnetically induced current density analysis.
View Article and Find Full Text PDFH©CuH: a covalently bonded planar pentacoordinate hydrogen star.
Chem Commun (Camb)
December 2024
Key Laboratory of Materials for Energy Conversion and Storage of Shanxi Province, Institute of Molecular Science, Shanxi University, Taiyuan 030006, China.
A hydrocopper H©CuH star with planar pentacoordinate hydrogen (ppH) was designed. This structure is the global minimum, exhibiting dynamic stability. Its planar geometry is supported by five peripheral Cu-H-Cu 3c-2e σ-bonds and a central 6c-2e σ-bond.
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Angew Chem Int Ed Engl
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Institute of Atomic and Molecular Physics, Jilin University, Changchun, 130023, China.
Planar hypercoordinate motifs represent an intriguing frontier in chemistry, challenging traditional bonding norms. As electronegativity of the central atom increases, achieving planar hypercoordination becomes more difficult due to restricted delocalization, making the design of planar hypercoordinate halogens particularly puzzling. Here, we conduct an extensive computational survey of LiX (n=4, 5, 6; X=F, Cl, Br, I) clusters, revealing a starlike D-symmetry global minimum in LiX (X=F, Cl, Br) with a planar pentacoordinate halogen (ppX), where X is located at the center of LiX crown.
View Article and Find Full Text PDFTriel Bonds with Methyl Groups as Electron Donors. A Pentacoordinate Carbon Atom.
Chemphyschem
October 2024
Department of Chemistry and Biochemistry, Utah State University, Logan, UT, 84322-0300, USA.
The triel bond (TrB) formed between Be(CH)/Mg(CH) and TrX (Tr=B, Al, and Ga; X=H, F, Cl, Br, and I) is investigated via the MP2/aug-cc-pVTZ(PP) quantum chemical protocol. The C atoms of the methyl groups in M(CH) are characterized by a negative electrostatic potential and act as an electron donor in a triel bond with the π-hole above the Tr atom of planar TrX. The interaction energy spans a wide range between -2 and -69 kcal/mol.
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