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Non-empirical and DFT calculations of19F and13C chemical shifts in the NMR spectra of substituted pentafluorobenzenes

✍ Scribed by Fadeev, D. S.; Chuikov, I. P.; Mamatyuk, V. I.


Book ID
121616966
Publisher
SP MAIK Nauka/Interperiodica
Year
2013
Tongue
English
Weight
166 KB
Volume
54
Category
Article
ISSN
0022-4766

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✍ 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