News
November 20, 2018
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.
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