Computing Nuclear Magnetic Resonance (NMR) chemical shifts and coupling constants with the ADF program

Both the chemical shift and coupling constants that are observed in Nuclear Magnetic Resonance (NMR) spectroscopy can be modeled with the Amsterdam Density Functional program. Some unique features of this program allow the calculations to proceed quickly and accurately:

fast results can be achieved through parallelization, which allows the multi-core processors of desktops, laptops and computing clusters to be fully utilized.
superior modeling of core electrons (critical for NMR) is achieved with all electron basis sets for all elements, instead of pseudo-potential basis sets,
heavy element NMR computation requires dealing with fast-moving electrons which must be modeled relativistically. ADF can model these effects through the highly efficient ZORA method, and spin-orbit coupling can also be included.
NMR shielding constants / chemical shifts in solids can be computed with our BAND program.
computations of properties of any or all of the nuclei in a molecule may be set-up easily with the user-friendly Graphical User Interface for ADF

A ¹³C NMR spectrum computed with ADF is displayed on the right. The graphical user interface illustrates the spectrum, complete with chemical shifts. Highlighting a peak or an atom shows the correspondence between the spectrum and the molecular structure.

Spin-spin coupling constants (not displayed) can also be computed.

NMR-spectrum-computed-with-ADF The computed ¹³C NMR spectrum of unsolvated isobutanol

Links

ADF User Documentation: NMR chemical shift, NMR spin-spin couplings, NICS, paramagnetic NMR chemical shift
Example Publications: NMR of a Lead - Platinum superatom, Tungsten NMR spin-spin couplings.
References: NMR spin-spin couplings, NMR chemical shift
Related properties: nuclear quadrupolar interaction (EFG), other spectroscopic properties with ADF.

Free 30-day trial of our programs and more information

Fully functional versions of all of our software are available for a free 30-day evaluation period. The programs may be run on any machine at your organization, and full support with answers to any question you have or problems you encounter will be provided. Just fill out our Free Trial Form.
Other questions? : e-mail us at info@scm.com.