Efficient Computation of Geometries for Gold Complexes

Isaac F. Leach, Leonardo Belpassi, Paola Belanzoni, Remco W.A. Havenith*, Johannes E.M.N. Klein*

*Corresponding author for this work

Research output: Contribution to journalArticleAcademicpeer-review

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Computationally obtaining structural parameters along a reaction coordinate is commonly performed with Kohn-Sham density functional theory which generally provides a good balance between speed and accuracy. However, CPU times still range from inconvenient to prohibitive, depending on the size of the system under study. Herein, the tight binding GFN2-xTB method [C. Bannwarth, S. Ehlert, S. Grimme, J. Chem. Theory Comput. 2019, 15, 1652] is investigated as an alternative to produce reasonable geometries along a reaction path, that is, reactant, product and transition state structures for a series of transformations involving gold complexes. A small mean error (1 kcal/mol) was found, with respect to an efficient composite hybrid-GGA exchange-correlation functional (PBEh-3c) paired with a double-ζ basis set, which is 2–3 orders of magnitude slower. The outlined protocol may serve as a rapid tool to probe the viability of proposed mechanistic pathways in the field of gold catalysis.

Original languageEnglish
Pages (from-to)1262-1268
Number of pages7
Issue number12
Publication statusPublished - 16-Jun-2021


  • computational chemistry
  • geometries
  • gold catalysis
  • mechanistic pathways
  • xTB

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