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 chemical shifts calculations of some polycyclic cage compounds: Unambiguous assignment of NMR signals and stereoisomers
✍ Scribed by Roberta C. Salles; Valdemar Lacerda Jr.; Layla Rosário Barbosa; Felícia M. Ito; Dênis P. de Lima; Reginaldo B. dos Santos; Sandro J. Greco; Álvaro C. Neto; Eustáquio V.R. de Castro; Adilson Beatriz
- Book ID
- 113806183
- Publisher
- Elsevier Science
- Year
- 2012
- Tongue
- English
- Weight
- 361 KB
- Volume
- 1007
- Category
- Article
- ISSN
- 0022-2860
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