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RESEARCH PRODUCT
Current density maps, magnetizability, and nuclear magnetic shielding tensors of bis-heteropentalenes. II. Furo-furan Isomers
R. Soriano Jartı́nA. Sánchez De MerásI. García CuestaPaolo Lazzerettisubject
ProtonAb initioMagnetic Susceptibility ; Current Density ; Nuclear Screening ; Isomerism ; HF Calculations ; Ab Initio Calculations ; Magnetic Fields ; Magnetic Anisotropy ; Organic CompoundsGeneral Physics and AstronomyHF CalculationsMagnetic SusceptibilityMolecular physicsFuro-furan Isomers; Magnetizability and Nuclear Magnetic ShieldingFuro-furan IsomersIsomerismAb initio quantum chemistry methodsMagnetizability and Nuclear Magnetic ShieldingPhysical and Theoretical Chemistry:FÍSICA::Química física [UNESCO]Condensed matter physicsOrganic CompoundsChemistryNuclear ScreeningMagnetic susceptibilityMagnetic AnisotropyMagnetic fieldUNESCO::FÍSICA::Química físicaMagnetic anisotropyMagnetic FieldsElectromagnetic shieldingDiamagnetismCurrent DensityAb Initio Calculationsdescription
Magnetic susceptibility and nuclear magnetic shielding at the nuclei of bis-heteropentalenes formed by two furan units ([2,3-b], [3,2-b], [3,4-b], and [3,4-c] isomers) have been computed by several approximated techniques and a large Gaussian basis set to achieve near Hartree–Fock estimates. Ab initio models of the ring currents induced by a magnetic field normal to the molecular plane were obtained for the three isomeric systems of higher symmetry, showing that the π electrons give rise to intense diamagnetic circulation. The π currents are responsible for enhanced magnetic anisotropy and strong out-of-plane proton deshielding. The theoretical findings are used to build up a “diatropicity matrix” for two fused five-membered heterocyclic systems. Inmaculada.Garcia-Cuesta@uv.es ; Alfredo.Sanchez@uv.es
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2004-01-01 |