Thread: Calculation of 15N NMR chemical shifts: recent advances and perspectives
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Default Calculation of 15N NMR chemical shifts: recent advances and perspectives
Calculation of 15N NMR chemical shifts: recent advances and perspectives


Publication date: Available online 24 August 2017
Source:Progress in Nuclear Magnetic Resonance Spectroscopy

Author(s): Leonid B. Krivdin

Recent advances in computation of 15N NMR chemical shifts are reviewed, concentrating mainly on practical aspects of computational protocols and accuracy factors. The review includes the discussion of the level of theory, the choice of density functionals and basis sets together with taking into account solvent effects, rovibrational corrections and relativistic effects. Computational aspects of 15N NMR are illustrated for the series of neutral and protonated open-chain nitrogen-containing compounds and nitrogen heterocycles, coordination and intermolecular complexes.
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