𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Quantum-chemical calculations of NMR chemical shifts of organic molecules: XII. Calculation of the13C NMR chemical shifts of fluoromethanes at the DFT level

✍ Scribed by Fedorov, S. V.; Rusakov, Yu. Yu.; Krivdin, L. B.


Book ID
121839813
Publisher
SP MAIK Nauka/Interperiodica
Year
2014
Tongue
English
Weight
274 KB
Volume
50
Category
Article
ISSN
1070-4280

No coin nor oath required. For personal study only.


πŸ“œ SIMILAR VOLUMES


CCSD(T) calculation of NMR chemical shif
✍ John F. Stanton; JΓΌrgen Gauss; Hans-Ullrich Siehl πŸ“‚ Article πŸ“… 1996 πŸ› Elsevier Science 🌐 English βš– 308 KB

The source of conspicuous disagreement between theory and experiment for the chemical shift of C,~ in the 1-cyclopropylcyclopropylidenemethyl cation is identified as an inadequate treatment of electron correlation effects in a previous theoretical study. When the sophisticated CCSD(T) method is used