title: DFT-GIAO calculations of 19F NMR chemical shifts for perfluoro compounds.
abstract: 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 functions markedly reduce the difference between the calculated and experimental chemical shifts. The calculations using the 6-31++G(d,p) basis set give the chemical shifts within 10 ppm deviations from experimental values except for the fluorine nuclei attached to an oxygen atom, a four- and a six-coordinated sulfur atom, and FC(CF(3))(2) attached to a sulfur atom.
authors.affiliation: Institute for Structural and Engineering Materials, National Institute of Advanced Industrial Science and Technology (AIST), Shimoshidami, Moriyama-ku, Nagoya 463-8560, Japan. h.fukaya@aist.go.jp
authors.forename: Haruhiko
authors.initials: H
authors.lastname: Fukaya
authors.forename: Taizo
authors.initials: T
authors.lastname: Ono