𝔖 Bobbio Scriptorium
✦   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

No coin nor oath required. For personal study only.


📜 SIMILAR VOLUMES


Complete Prediction of the 1H NMR Spectr
✍ Alessandro Bagno 📂 Article 📅 2001 🏛 John Wiley and Sons 🌐 English ⚖ 161 KB 👁 2 views

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

1H and 13C NMR chemical shifts and spin–
✍ Helena Dodziuk; Michał Jaszuński; Wojciech Schilf 📂 Article 📅 2005 🏛 John Wiley and Sons 🌐 English ⚖ 132 KB

The NMR parameters characterizing the spectra of trans- and cis-decalins were determined from theoretical calculations and experimental spectra. The calculated values of the shielding constants are in good agreement with the measured chemical shifts, with a small but noticeable difference in accurac