Validation of Structural Proposals by Substructure Analysis and 13C NMR Chemical Shift Prediction
β Scribed by Meiler, J.; Sanli, E.; Junker, J.; Meusinger, R.; Lindel, T.; Will, M.; Maier, W.; Kock, M.
- Book ID
- 120544244
- Publisher
- American Chemical Society
- Year
- 2002
- Tongue
- English
- Weight
- 111 KB
- Volume
- 42
- Category
- Article
- ISSN
- 0095-2338
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π SIMILAR VOLUMES
Geometry optimization and GIAO (gauge including atomic orbitals) (13)C NMR chemical shift calculations at Hartree-Fock level, using the 6-31G(d) basis set, are proposed as a tool to be applied in the structural characterization of new organic compounds, thus providing useful support in the interpret
## Abstract A ^13^C NMR chemical shift prediction and spectral assessment program was written in Turbo Prolog. Based on the large data compendium of Ewing it allows the rapid assessment of the spectralβstructural relationship for substituted benzene rings.