A Quantum Chemistry View on Two Archetypical Paramagnetic Pentacoordinate Nickel(II) Complexes Offers a Fresh Look on Their NMR Spectra
Enrico Ravera, Lucia Gigli, Barbara Czarniecki, Lucas Lang, Rainer Kümmerle, Giacomo Parigi, Mario Piccioli, Frank Neese, Claudio Luchinat
Abstract
axis, which are experimentally divided into two well-defined spin systems, are also straightforwardly distinguished by the calculations. In the case of NiSAL-HDPT, for which no X-ray structure is available, the quality of the calculations allowed us to refine its structure using as a starting template the structure of NiSAL-MeDPT.
Topics & Concepts
ChemistryParamagnetismHyperfine structureNickelSpin (aerodynamics)MoleculeSpectral lineYield (engineering)ObservableNMR spectra databaseProtonQuantum chemicalProton NMRChemical physicsCrystallographyComputational chemistryAtomic physicsStereochemistryCondensed matter physicsQuantum mechanicsOrganic chemistryPhysicsThermodynamicsMagnetism in coordination complexesLanthanide and Transition Metal ComplexesAdvanced NMR Techniques and Applications