DFT-GIAO calculations of 19F NMR chemical shifts for perfluoro compounds |
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Authors: | Fukaya Haruhiko Ono Taizo |
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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 |
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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. |
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Keywords: | fluorine chemical shift density functional theory fluoro compound chlorofluorocarbons hydrofluorocarbons |
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