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Calculated and Measured 13 C NMR Chemical Shifts of the 2,4,6-Trichloroheptanes and Their Implications for the 13 C NMR Spectra of Poly(vinyl chloride)

✍ Scribed by Tonelli, A. E.; Schilling, F. C.; Starnes, W. H.; Shepherd, L.; Plitz, I. M.


Book ID
126064315
Publisher
American Chemical Society
Year
1979
Tongue
English
Weight
746 KB
Volume
12
Category
Article
ISSN
0024-9297

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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