Efficient Computation of Geometries for Gold Complexes |
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Authors: | Isaac F Leach Dr Leonardo Belpassi Prof Dr Paola Belanzoni Dr Remco W A Havenith Dr Johannes E M N Klein |
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Institution: | 1. Molecular Inorganic Chemistry, Stratingh Institute for Chemistry, University of Groningen, 9747 AG Groningen, The Netherlands;2. CNR Institute of Chemical Science and Technologies, “Giulio Natta” (CNR-SCITEC), via Elce di Sotto 8, 06123 Perugia, Italy |
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Abstract: | 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. |
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Keywords: | computational chemistry geometries gold catalysis mechanistic pathways xTB |
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