## Abstract Predicting ^13^C chemical shifts by GIAO‐DFT calculations appears to be more accurate than frequently expected provided that: (a) the comparison between experimental and theoretical data is performed using the linear regression method, (b) a sufficiently high level of theory [e.g. B3LYP
GIAO/DFT 13C NMR Chemical Shifts of 1,3,4-Thiadiazoles
✍ Scribed by Loghmani-Khouzani, Hossein; Rauckyte, Teresa; Ośmiałowski, Borys; Gawinecki, Ryszard; Kolehmainen, Erkki
- Book ID
- 111913745
- Publisher
- Taylor and Francis Group
- Year
- 2007
- Tongue
- English
- Weight
- 125 KB
- Volume
- 182
- Category
- Article
- ISSN
- 1042-6507
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## Abstract DFT/B3LYP calculations of the ground‐state conformation of eight cyclic and acyclic acetals are presented and compared with experimental data. Results of single‐point GIAO/DFT calculations at five different levels of theory show that isotropic shieldings need to be empirically scaled to
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