Predicting Os-187 NMR chemical shift using the NMR-DKH basis sets

Vol 2, 2023 - 165632
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Abstract

The study aims to propose a computational protocol for predicting Os-197 NMR chemical shift (δ 187 Os) in Os(II) complexes.
A new NMR-DKH basis set for the Os atom was also developed.
The NMR functionals evaluated are PBE, OPBE, BP86, BLYP, TPSS, PBE0, B3LYP,
TPSSh, LC-BLYP, LC-ωPBE, and CAM-B3LYP.
The basis sets LANL2DZ and LANL2TZ(f) were evaluated for geometry optimization.
The results lead to NMR-DKH basis sets, with GIAO-OPBE/NMR-DKH/IEF-PCM(UFF) // B3LYP/LANL2TZ(f)/def2-SVP/IEF-PCM(UFF) as our best protocol.

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Institutions
  • 1 Universidade Federal do Rio de Janeiro
Track
  • Development and/or implementation of Method/Theory
Keywords
NMR; NMR-DKH basis set; computational protocol; Osmium