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Calculation of chemical shifts in the13C NMR spectra of uncharged molecules and their π-dianions

✍ Scribed by I. V. Filatov; G. N. Sinyakov; A. M. Shul'ga; G. P. Guripovich


Publisher
SP MAIK Nauka/Interperiodica
Year
1990
Tongue
English
Weight
529 KB
Volume
31
Category
Article
ISSN
0022-4766

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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