Calculation of 15 N NMR chemical shifts: Recent advances and perspectives
Recent advances in computation of N 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 accou...
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| Published in: | Progress in nuclear magnetic resonance spectroscopy Vol. 102-103; pp. 98 - 119 |
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| Main Author: | |
| Format: | Journal Article |
| Language: | English |
| Published: |
England
01-11-2017
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| Online Access: | Get full text |
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| Summary: | Recent advances in computation of
N 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
N 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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| ISSN: | 0079-6565 1873-3301 |
| DOI: | 10.1016/j.pnmrs.2017.08.001 |