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A Multi-standard Approach for GIAO 13C NMR Calculations
Open accessAbstract
The influence of the reference standard employed in the calculation of (13)C NMR chemical shifts was investigated over a large variety of known organic compounds, using different quantum chemistry methods and basis sets. After detailed analysis of the collected data, we found that methanol and benzene are excellent reference standards for computing NMR shifts of sp(3)- and sp-sp(2)-hybridized carbon atoms, respectively. This multi-standard approach (MSTD) performs better than TMS in terms of accuracy and precision and also displays much lower dependence on the level of theory employed. The use of mPW1PW91/6-31G(d)//mPW1PW91/6-31G(d) level is recommended for accurate (13)C NMR chemical shift prediction at low computational cost.
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Cited by
Grimblat, N., Zanardi, M. M., & Sarotti, A. M. (2015) · The Journal of Organic Chemistry · doi:10.1021/acs.joc.5b02396 · Cited by 1,351
Self-citationLodewyk, M. W., Siebert, M. R., & Tantillo, D. J. (2012) · Chemical Reviews · doi:10.1021/cr200106v · Cited by 1,287
Revision of the Structure of Acremine P from a Marine-Derived Strain of Acremonium persicinum
Garson, M., Hehre, W., Pierens, G., & Suciati (2017) · Molecules · doi:10.3390/molecules22040521 · Cited by 15
Metadata
- Authors
- Sarotti, A. M., & Pellegrinet, S. C.
- Venue
- The Journal of Organic Chemistry
- Publisher
- American Chemical Society (ACS)
- Published
- 2009-09-02
- Volume
- 74
- Issue
- 19
- Pages
- 7254-7260
- ISSN
- 0022-3263 (ISSN-L)
- 1520-6904
- OpenAlex
- W1994621794
- Cited by
- 223
- References
- 0
- FWCI
- 5.00
- Type
- journal article
- Language
- en
- Open access
- green
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- Sarotti, A. M., & Pellegrinet, S. C. (2009). A Multi-standard Approach for GIAO 13C NMR Calculations. The Journal of Organic Chemistry. https://doi.org/10.1021/jo901234h
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