DFT Functional Dependence and Solvent Effects on the NMR J(Pt-Pt) Coupling Constants by Ab Initio Molecular Dynamics

Vol 2, 2023 - 165201
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Abstract

Dinuclear Pt(III) complexes possess potential in technological applications.
However, static calculations involving implicit solvation have shown limited accuracy.
Solvent effects on NMR parameters were explored using AIMD and relativistic KS-DFT calculations.
PBE0 and B3LYP functionals yielded consistent trends for magnetic and structural properties.
PBE0 tends to yield improved alignment with experiment for J(Pt-Pt) for the avaliated complexes.

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Institutions
  • 1 Department of Fundamental Chemistry, Institute of Chemistry, University of São Paulo, São Paulo, Brazil
Track
  • Spectroscopy
Keywords
NMR; molecular dynamics; Density Functional Theory