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The application of 1H NMR chemical shift calculations to diastereotopic groups in proteins

✍ Scribed by Michael P. Williamson; Tetsuo Asakura


Book ID
115926126
Publisher
Elsevier Science
Year
1992
Tongue
English
Weight
436 KB
Volume
302
Category
Article
ISSN
0014-5793

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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