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Pathological Pd-phenanthroline complex under standard DFT protocols.

Artur Brotons-Rufes1, Simona Russo1, Doaa R Ramadan2,3

  • 1Dipartimento di Chimica e Biologia "A. Zambelli", Università di Salerno, V. Giovanni Paolo II, Fisciano, SA, Italy.

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Summary
This summary is machine-generated.

Computational models for palladium complexes are unreliable due to environmental effects. Adding a single solvent molecule significantly improves structural accuracy in density functional theory (DFT) calculations, crucial for palladium complex research.

Keywords:
Computational artefactsDFT mechanismModelling protocolsPalladiumPhenanthroline

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Area of Science:

  • Computational Chemistry
  • Organometallic Chemistry
  • Materials Science

Background:

  • Density functional theory (DFT) calculations for planar π-extended palladacycles are sensitive to environmental modeling.
  • Gas-phase calculations often result in artificial structural distortions, like complex folding, due to inaccurate non-covalent interactions.
  • Improved dispersion corrections and modern D4 methods do not fully resolve these structural artifacts, especially with donating ligands.

Purpose of the Study:

  • To investigate the impact of environmental modeling on the structural reliability of DFT calculations for π-extended palladacycles.
  • To identify the source of artificial structural deformations observed in gas-phase calculations.
  • To determine the minimum environmental model required for accurate structural predictions of palladium complexes.

Main Methods:

  • Geometry optimizations using Gaussian 16 with BP86 functional and Def2SVP/SDD basis sets.
  • Inclusion of Grimme D3 and D4 dispersion corrections, with ORCA 6 software for D4.
  • Single-point energy refinement using Def2TZVPP basis sets and various functionals (M06, MN15, B2PLYPD3).
  • Implicit solvent model (PCM, toluene) and explicit single solvent molecule inclusion for environmental effects.

Main Results:

  • Standard gas-phase DFT calculations induce artificial folding in palladacycles, not solely due to dispersion effects.
  • Dispersion corrections (D3, D4) partially mitigate but do not eliminate the structural distortion.
  • Explicitly including a single solvent molecule significantly reduces palladacycle curvature, yielding more physically consistent structures.
  • The observed deformation is linked to unrealistic empty space in gas-phase models opposite coordinating ligands.

Conclusions:

  • Accurate structural modeling of palladium complexes requires chemically meaningful environmental representations.
  • Gas-phase DFT calculations are insufficient for reliable palladacycle structure prediction.
  • Even minimal explicit solvent models can drastically improve the accuracy of computational studies on organometallic complexes.