Theoretical analysis of NMR shieldings in XSe and XTe (X = Si, Ge, Sn and Pb): the spin-rotation constant saga

文献情報

出版日 2015-12-21

DOI 10.1039/C5CP07025B

インパクトファクター 3.676

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要旨

The nuclear spin-rotation (NSR) and absolute nuclear magnetic resonance (NMR) shielding tensors of the nuclei in the series of X77Se and X125Te (X = 29Si, 73Ge, 119Sn and 207Pb) are calculated using four-component relativistic density functional theory (DFT) and coupled-cluster singles-doubles with a perturbative triples correction (CCSD(T)). The results for the NSR constants are compared to available experimental data. The best theoretical estimates are obtained when relativistic corrections from DFT are added to the accurate non-relativistic CCSD(T) results. All the calculated NSR constants are in excellent agreement with the corresponding experimental values. Even though there are previously estimated absolute shielding constants and spans from experimental NSR tensors, new accurate values are reported following the same approach used to calculate the NSR constants in this study. The main reasons for the discrepancy between the previously reported NMR properties and the accurate results obtained in this study are also discussed.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

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