NMR – NBO analysis tutorial

Check out the new ADF advanced tutorial on analyzing NMR chemical shifts with NBOs.

As established in a 2017 paper by Jochen Autschbach et al., the chemical shifts due to substitutions on an aromatic ring are mainly influenced by contributions from σ-bonding orbitals rather than π-orbitals. This tutorial sets out how to set up such an NMR-NBO analysis and interpret the results.

NMR NBO analysis

Newsletter: tips & tricks, highlights, events

Would you like to keep up to date with the latest developments in the ADF Modeling Suite and the SCM team, learn more about new applications and functionality? Subscribe to our newsletter!

Key concepts