NMR chemical shift

NMR spectroscopy is one of the principal techniques used to obtain physical, chemical, electronic and structural information about a molecule. The NMR chemical shift describes the dependence of nuclear magnetic energy levels on the electronic environment in a molecule.

NMR chemical shifts can be calculated in ADF with a separate NMR module.

• relativistic effects (ZORA and spin-orbit coupling) can be included
• code is parallelized
• all electron basis sets for all elements
• possibility to calculate shieldings of all or only selected nuclei, easy with the ADF-GUI
• the SAOP XC potential can give accurate results
• Nucleus-Independent Chemical Shifts (NICS) can be calculated

The analysis of the different orbital contributions to the shielding tensor can be done much more extensively with the EPR/NMR module. However, this EPR/NMR module is in other aspects more limited than the NMR module.

Links

ADF User Documentation: NMR chemical shift (NMR module), EPR/NMR module, NICS
ADF-GUI: spectroscopic properties
Examples: NMR chemical shift
References: NMR chemical shift
Related properties: NMR spin-spin coupling, nuclear quadrupolar interaction (EFG)