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GIAO Calculations of Chemical Shifts in Heterocyclic Compounds

✍ Scribed by Ibon Alkorta; José Elguero

Book ID
111540709
Publisher
Springer
Year
2003
Tongue
English
Weight
161 KB
Volume
14
Category
Article
ISSN
1040-0400

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✍ Haruhiko Fukaya; Taizo Ono 📂 Article 📅 2004 🏛 John Wiley and Sons 🌐 English ⚖ 97 KB

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