Chemistry - A European Journal · 2023 · 11 citations · 41 references
Natural SciencesChemistryComputational ChemistryMaterials ChemistryQuantum ChemistryAb Initio MethodsCarbene ComplexesChemical BondingCoordination ChemistryMolecular BondingMolecular Orbital TheoryBeryllium-based MaterialsChalcogenide Structure ChemistryChalcogenide SynthesisElectronic Structure Of Carbene ComplexesLigand Electronic EffectsMolecular FragmentsOrbital Interactions In Reaction PathwaysStructure-reactivity Relationships
Abstract The reactions of a cyclic alkyl(amino)carbene (CAAC)‐stabilized beryllium radical with E 2 Ph 2 (E=S, Se, Te) and of a beryllole with HEPh (E=S, Se) yield the corresponding beryllium phenylchalcogenides, including the first structurally authenticated beryllium selenide and telluride complexes. Calculations show that their Be−E bonds are best described by the interaction between the Be + and E − fragments, with Coulombic forces accounting for ca. 55 % of the attraction and orbital interactions dominated by the σ component.
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A short history of<i>SHELX</i>
George M. Sheldrick · Acta Crystallographica Section A Foundations of Crystallography · 2007 · 87.4K citations · Full text
Multiwfn: A multifunctional wavefunction analyzer
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