Relativistic Density Functional NMR Tensors Analyzed with Spin-free Localized Molecular Orbitals

Abstract

The implementation of fast relativistic methods based on density functional theory, in conjunction with localized molecular orbital (LMO) based analysis, allows straightforward interpretations of NMR parameters in terms of contributions from core shells, lone pairs, and bonds, for compounds containing elements from across the periodic table. We present a conceptual review of a frequently used LMO analysis of NMR parameters calculated in the presence of spin-orbit interactions and other relativistic effects. An accompanying example focuses on the ¹⁵ N shielding in a heavy metal complex.

Keywords: NMR parameters; ab initio calculations; density functional theory; localized orbitals; spin-orbit coupling.