Computing Paramagnetic 13 C NMR Chemical Shifts of Cobalt(II) Porphyrins with the eXtended ONIOM Method | Synapse
June 4, 2026
Computing Paramagnetic 13 C NMR Chemical Shifts of Cobalt(II) Porphyrins with the eXtended ONIOM Method
Key Points
To develop a reliable method for calculating paramagnetic NMR (pNMR) chemical shifts in large paramagnetic molecules.
Employs the extended ONIOM method to compute shifts
Focuses on molecules with a single paramagnetic center
Aims for cost-effectiveness and reliability in calculations.
Demonstrates feasibility of computing pNMR chemical shifts
Highlights reliability in large paramagnetic molecules
Establishes the method as cost-effective for practical applications.
Abstract
functional as a cost-effective and reliable approach for calculating pNMR chemical shifts in large paramagnetic molecules featuring a single paramagnetic center with one unpaired electron.