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Relativistic Frozen Density Embedding calculations of solvent effects on the NMR shielding constants of transition metal nuclei.
  • Malgorzata Olejniczak,
  • Andrej Antušek,
  • Michal Jaszunski
Malgorzata Olejniczak
University of Warsaw
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Andrej Antušek
Slovak University of Technology in Bratislava
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Michal Jaszunski
Polish Academy of Sciences
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Abstract

Nuclear Magnetic Resonance (NMR) shielding constants of transition metals in solvated complexes are computed at the relativistic density functional theory (DFT) level. The solvent effects evaluated with subsystem-DFT approaches are compared with the reference solvent shifts predicted from supermolecular calculations. Two subsystem-DFT approaches are analyzed – in the standard frozen density embedding (FDE) scheme the transition metal complexes are embedded in an environment of solvent molecules whose density is kept frozen, in the second approach the densities of the complex and of its environment are relaxed in the “freeze-and-thaw” procedure. The latter approach improves the description of the solvent effects in most cases, nevertheless the FDE deficiencies are rather large in some cases.

Keywords — Frozen Density Embedding, NMR shielding constant, solvent shifts, transition-metal complexes

Peer review status:IN REVISION

29 Mar 2021Submitted to International Journal of Quantum Chemistry
30 Mar 2021Assigned to Editor
30 Mar 2021Submission Checks Completed
12 Apr 2021Reviewer(s) Assigned
08 May 2021Review(s) Completed, Editorial Evaluation Pending
12 May 2021Editorial Decision: Revise Minor