1H NMR chemical shifts and coupling constants for several aromatic and aliphatic organic molecules have been calculated with DFT methods. In some test cases (furan, o-dichlorobenzene and n-butyl chloride) the performance of several functionals and basis sets has been analyzed, and the various contri
✦ LIBER ✦
Simulation of 2D 1H homo- and 1H–13C heteronuclear NMR spectra of organic molecules by DFT calculations of spin–spin coupling constants and 1H and 13C-chemical shifts
✍ Scribed by Carla Bassarello; Paola Cimino; Luigi Gomez-Paloma; Raffaele Riccio; Giuseppe Bifulco
- Book ID
- 108282410
- Publisher
- Elsevier Science
- Year
- 2003
- Tongue
- French
- Weight
- 829 KB
- Volume
- 59
- Category
- Article
- ISSN
- 0040-4020
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