Relativity or aromaticity? A first-principles perspective of chemical shifts in osmabenzene and osmapentalene derivatives
Cina Foroutan‐Nejad, Jan Vı́cha, Abhik Ghosh
Abstract
orbitals. We demonstrate that variations in the orientation of the induced magnetic currents through the molecule dictates the alternating signs of the spin-orbit contribution to the NMR chemical shift.
Topics & Concepts
AromaticityOsmiumChemical shiftAtomic orbitalChemistryDensity functional theoryValence (chemistry)Computational chemistryValence bond theoryChemical physicsAntiaromaticityMoleculeCrystallographyMolecular physicsPhysicsMolecular orbitalElectronQuantum mechanicsPhysical chemistryOrganic chemistryRutheniumCatalysisSynthesis and Properties of Aromatic CompoundsAdvanced NMR Techniques and ApplicationsMolecular spectroscopy and chirality