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
Theoretical modeling of 13C NMR chemical shifts—How to use the calculation results
✍ Scribed by Adam Gryff-Keller
- Publisher
- John Wiley and Sons
- Year
- 2011
- Tongue
- English
- Weight
- 522 KB
- Volume
- 38A
- Category
- Article
- ISSN
- 1546-6086
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