Ab Initio ECP/DFT Calculation and Interpretation of Carbon and Oxygen NMR Chemical Shift Tensors in Transition-Metal Carbonyl Complexes

Calculation of ligand NMR chemical shift

Calculation of ligand NMR chemical shifts in transition-metal complexes using ab initio effective-core potentials and density functional theory

✍ Martin Kaupp; Vladimir G. Malkin; Olga L. Malkina; Dennis R. Salahub 📂 Article 📅 1995 🏛 Elsevier Science 🌐 English ⚖ 476 KB

A combination of ab initio effective-core potentials and sum-over-states density functional perturbation theory has been used to calculate 13C NMR chemical shifts in a series of transition-metal organometallic complexes, up to and including sixth-period species. Thus, for the first time both electro