Accurate calculation of (31)P NMR chemical shifts in polyoxometalates

Physical Chemistry Chemical Physics : PCCP
Magda Pascual-BorràsJosep M Poblet

Abstract

We search for the best density functional theory strategy for the determination of (31)P nuclear magnetic resonance (NMR) chemical shifts, δ((31)P), in polyoxometalates. Among the variables governing the quality of the quantum modelling, we tackle herein the influence of the functional and the basis set. The spin-orbit and solvent effects were routinely included. To do so we analysed the family of structures α-[P2W18-xMxO62](n-) with M = Mo(VI), V(V) or Nb(V); [P2W17O62(M'R)](n-) with M' = Sn(IV), Ge(IV) and Ru(II) and [PW12-xMxO40](n-) with M = Pd(IV), Nb(V) and Ti(IV). The main results suggest that, to date, the best procedure for the accurate calculation of δ((31)P) in polyoxometalates is the combination of TZP/PBE//TZ2P/OPBE (for NMR//optimization step). The hybrid functionals (PBE0, B3LYP) tested herein were applied to the NMR step, besides being more CPU-consuming, do not outperform pure GGA functionals. Although previous studies on (183)W NMR suggested that the use of very large basis sets like QZ4P were needed for geometry optimization, the present results indicate that TZ2P suffices if the functional is optimal. Moreover, scaling corrections were applied to the results providing low mean absolute errors below 1 ppm for...Continue Reading

References

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Citations

Jan 21, 2016·Journal of the American Chemical Society·Stéphanie HalbertOdile Eisenstein
Mar 2, 2016·Physical Chemistry Chemical Physics : PCCP·Rupali SharmaC André Ohlin
Nov 9, 2019·Magnetic Resonance in Chemistry : MRC·Leonid B Krivdin
Aug 14, 2019·Chemical Communications : Chem Comm·Mahendra K SharmaRajendra S Ghadwal
Jun 13, 2018·Proceedings of the National Academy of Sciences of the United States of America·Christopher P GordonChristophe Copéret
Aug 5, 2017·ACS Central Science·Christopher P GordonOdile Eisenstein
Sep 6, 2019·Journal of Chemical Theory and Computation·Jana Pavlíková PřecechtělováJozef Hritz
Jun 30, 2019·Inorganic Chemistry·Mark BaranovIra A Weinstock

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