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Investigating solvent effects on the magnetic properties of molybdate ions (MoO42−) with relativistic embedding
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  • Loïc Halbert,
  • Malgorzata Olejniczak,
  • Valerie Vallet,
  • Andre Severo Pereira Gomes
Loïc Halbert
Université de Lille
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Malgorzata Olejniczak
University of Warsaw
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Valerie Vallet
Université de Lille
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Andre Severo Pereira Gomes
Université de Lille
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We investigate the ability of mechanical and electronic density functional theory (DFT)-based embedding approaches to describe the solvent effects on nuclear magnetic resonance (NMR) shielding constants of the \({}^{95}\)Mo nucleus in the molybdate ion in aqueous solution. From the description obtained from calculations with two- and four-component relativistic Hamiltonians, we find that for such systems spin-orbit coupling effects are clearly important for absolute shielding values, but for relative quantities a scalar relativistic treatment provides a sufficient estimation of the solvent effects. We find that the electronic contributions to the solvent effects are relatively modest yet decisive to provide a more accurate magnetic response of the system, when compared to reference supermolecular calculations. We analyze the errors in the embedding calculations by statistical methods as well as through a real-space representation of NMR shielding densities, which are shown to provide a clear picture of the physical processes at play.

Peer review status:ACCEPTED

13 Dec 2019Submitted to International Journal of Quantum Chemistry
14 Dec 2019Submission Checks Completed
14 Dec 2019Assigned to Editor
16 Dec 2019Reviewer(s) Assigned
21 Jan 2020Review(s) Completed, Editorial Evaluation Pending
28 Jan 2020Editorial Decision: Revise Minor
11 Feb 20201st Revision Received
12 Feb 2020Submission Checks Completed
12 Feb 2020Assigned to Editor
12 Feb 2020Reviewer(s) Assigned
21 Feb 2020Review(s) Completed, Editorial Evaluation Pending
21 Feb 2020Editorial Decision: Accept