Probing the Electronic Structure of a Thorium Nitride Complex by Solid-State <sup>15</sup>N NMR Spectroscopy
Dumitru‐Claudiu Sergentu, Greggory T. Kent, Selena L. Staun, Xiaojuan Yu, Herman Cho, Jochen Autschbach, Trevor W. Hayton
Abstract
is primarily a consequence of more pronounced covalency of the σ(N-Th) bonds and large spin-orbit coupling due to significant Th 5f orbital contribution to those bonds, impacting the principal components of the shielding tensor perpendicular to the Th-N-Th axis. Overall, our analysis confirms the involvement of the 5f orbitals in Th-N multiple bonds and further demonstrates the value of solid-state NMR spectroscopy for interrogating actinide-ligand bonding.
Topics & Concepts
ChemistrySolid-state nuclear magnetic resonanceCrystallographyNuclear magnetic resonance spectroscopyNMR spectra databaseComputational chemistryNuclear magnetic resonanceSpectral lineStereochemistryPhysicsAstronomyAdvanced NMR Techniques and ApplicationsRare-earth and actinide compoundsInorganic Chemistry and Materials