The (19)F NMR shieldings for 53 kinds of perfluoro compounds were calculated by the B3LYP-GIAO method using the 6-31G(d), 6-31+G(d), 6-31G(d,p), 6-31++G(d,p), 6-311G(d,p), 6-311++G(d,p), 6-311G(2d,2p), 6-311++G(2d,2p), 6-311++G(2df,2p), 6-311++G(3d,2p), and 6-311++G(3df,2p) basis sets. The diffuse f
GIAO Calculations of Chemical Shifts in Heterocyclic Compounds
β Scribed by Ibon Alkorta; Jose Elguero
- Publisher
- John Wiley and Sons
- Year
- 2004
- Weight
- 49 KB
- Volume
- 35
- Category
- Article
- ISSN
- 0931-7597
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