Chemical shieldings of the sulfur nucleus have been calculated with the GIAO method for a wide range of organic and inorganic sulfur compounds, using the 6-311++G(2d,2p) basis set. The resulting data, including calculated electric field gradients, are compared with other theoretical results and experimental S-33 NMR chemical shifts and line widths; with a few accountable exceptions (mostly charged species), calculated shieldings are well correlated with experimental data. The resulting relationship, joined to calculated electric field gradients at the nuclei, can be employed for predicting the chemical shift and line width of hitherto undetected signals. There is no general relationship between S-33 Shielding and electronic charge at sulfur.
Ab initio calculation of NMR properties (shielding and electric field gradient) of S-33 in sulfur compounds
BAGNO, ALESSANDRO
1997
Abstract
Chemical shieldings of the sulfur nucleus have been calculated with the GIAO method for a wide range of organic and inorganic sulfur compounds, using the 6-311++G(2d,2p) basis set. The resulting data, including calculated electric field gradients, are compared with other theoretical results and experimental S-33 NMR chemical shifts and line widths; with a few accountable exceptions (mostly charged species), calculated shieldings are well correlated with experimental data. The resulting relationship, joined to calculated electric field gradients at the nuclei, can be employed for predicting the chemical shift and line width of hitherto undetected signals. There is no general relationship between S-33 Shielding and electronic charge at sulfur.Pubblicazioni consigliate
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