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[NMR paper] (199)Hg NMR Shielding and Chemical Shifts of 2-, 3-, and 4-Coordinate Hg(II)-Thiolate Species |
Nov 29, 2024 - 11:29 PM - by nmrlearner
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(199)Hg NMR Shielding and Chemical Shifts of 2-, 3-, and 4-Coordinate Hg(II)-Thiolate Species
Spectroscopic characterization of Hg(II)-thiolate complexes is central to the bioinorganic chemistry of Hg(II). Interpretation of ^(199)Hg NMR usually relies on data recorded for reference compounds; however, here, it is demonstrated that ^(199)Hg NMR chemical shifts may be calculated within 40 ppm of experimental values for 2-, 3-, and 4-coordinate Hg(II)-thiolate complexes, using the PBE0 functional, the QZ4P basis set on Hg and S and TZP on all other atoms, and SO-ZORA to account for...
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