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A DFT-Based Protocol for Modeling the Structure and Reactivity of Gold(III) Complexes.

Luana P P Cunha1, Larissa P N M Pinto1, Willian T G Novato1

  • 1NQTCM: Núcleo de Química Teórica e Computacional de Macaé, Polo Ajuda, Instituto Multidisciplinar de Química, Centro Multidisciplinar UFRJ-Macaé, Universidade Federal do Rio de Janeiro, Macaé, Rio de Janeiro, Brazil.

Journal of Computational Chemistry
|July 10, 2025
PubMed
Summary
This summary is machine-generated.

Computational protocols significantly impact Au(III) complex aquation kinetics. Ligand basis sets are crucial for accurate predictions, with B3LYP/def2-SVP/6-31G(d,p) optimal for reference and diffuse functions needed for derivatives.

Keywords:
DFTbasis setcomputational protocolsgold complexesrelativistic effects

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Area of Science:

  • Computational Chemistry
  • Inorganic Chemistry
  • Reaction Kinetics

Background:

  • Gold(III) complexes are relevant in medicinal chemistry and catalysis.
  • Understanding their reaction mechanisms, like aquation, is crucial for application.
  • Accurate computational methods are needed to predict kinetic properties.

Purpose of the Study:

  • To investigate the influence of computational protocols on Au(III) complex aquation.
  • To identify optimal computational parameters for predicting kinetic properties.
  • To evaluate structure and activation Gibbs free energy sensitivity to computational choices.

Main Methods:

  • Assessed 154 nonrelativistic and 7 relativistic computational protocols.
  • Varied basis sets for gold (Au) and ligand atoms, and levels of theory (HF, MP2, DFT).
  • Evaluated 397 combinations of computational parameters.

Main Results:

  • Complex structure showed low sensitivity to computational protocols.
  • Activation Gibbs free energy was highly sensitive to theory level and basis sets.
  • Ligand basis sets critically influence kinetic parameter accuracy.

Conclusions:

  • B3LYP/def2-SVP/6-31G(d,p) protocol showed best agreement for the reference complex.
  • Diffuse functions on ligand atoms (6-31+G(d)) are essential for bulkier derivatives.
  • A balanced protocol (B3LYP/Stuttgart-RSC ECP/6-31+G(d)) is recommended for various Au(III) complexes.