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RESEARCH PRODUCT
Diatropicity of tetraazanaphthalenes
A. Sánchez De MerásPaolo LazzerettiI. García Cuestasubject
Molecular StructureField (physics)ProtonCondensed matter physicsChemistryChemical shiftStereoisomerismGeneral ChemistryNaphthalenesMagnetic susceptibilityMagnetic fieldMagneticsComputational MathematicsNuclear magnetic resonanceModels ChemicalElectromagnetic shieldingAnisotropyComputer SimulationTensorAnisotropyDiatropicity; tetraazanaphthalenesdescription
Tetraazanaphthalenes are diatropic molecules, whose magnetic response to a magnetic field perpendicular to the molecular plane closely resembles that of naphthalene. The out-of-plane component of the magnetic susceptibility tensor and its strong anisotropy can be used as quantifiers of magnetic aromaticity. Maps showing streamlines and modulus of the current density field provide clear evidence for diatropicity of these systems. They also explain the strong anisotropy of carbon and nitrogen magnetic shielding, which is determined by the big out-of-plane component of the nuclear shielding tensor. The electronic ring currents observed in the map deshield the nuclei of ring hydrogens by enforcing the local magnetic field and diminishing the out-of-plane component of proton shielding.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2006-12-01 | Journal of Computational Chemistry |