Electron correlation and vibrational effects in predictions of paramagnetic NMR shifts
Aleksander Jaworski, Niklas Hedin
Abstract
substituted superoxide dismutase (SOD) metalloprotein. Excellent agreement with experimental NMR shifts was achieved, which represented a substantial improvement over previous theoretical attempts. The effects of vibrational corrections to orbital shielding and hyperfine tensor were evaluated and discussed within the second-order vibrational perturbation theory (VPT2) framework.
Topics & Concepts
ParamagnetismNuclear magnetic resonanceCorrelationElectronic correlationChemistryMaterials scienceElectronChemical physicsComputational chemistryPhysicsCondensed matter physicsNuclear physicsMathematicsGeometryAdvanced NMR Techniques and ApplicationsMolecular spectroscopy and chiralityNMR spectroscopy and applications