TY - JOUR
T1 - Efficient Computation of Geometries for Gold Complexes
AU - Leach, Isaac F.
AU - Belpassi, Leonardo
AU - Belanzoni, Paola
AU - Havenith, Remco W.A.
AU - Klein, Johannes E.M.N.
N1 - Funding Information:
The authors would like to thank the Center for Information Technology of the University of Groningen for their support and for providing access to the Peregrine high-performance computing cluster. I.F.L. wishes to thank the Theoretical Chemistry group at the University of Groningen for its funding of his TCCM MSc. J.E.M.N.K. acknowledges funding from the Netherlands Organisation for Scientific Research (NWO START-UP grant).
Funding Information:
The authors would like to thank the Center for Information Technology of the University of Groningen for their support and for providing access to the Peregrine high‐performance computing cluster. I.F.L. wishes to thank the Theoretical Chemistry group at the University of Groningen for its funding of his TCCM MSc. J.E.M.N.K. acknowledges funding from the Netherlands Organisation for Scientific Research (NWO START‐UP grant).
Publisher Copyright:
© 2021 The Authors. ChemPhysChem published by Wiley-VCH GmbH
PY - 2021/6/16
Y1 - 2021/6/16
N2 - 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.
AB - 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.
KW - computational chemistry
KW - geometries
KW - gold catalysis
KW - mechanistic pathways
KW - xTB
UR - http://www.scopus.com/inward/record.url?scp=85106731803&partnerID=8YFLogxK
U2 - 10.1002/cphc.202001052
DO - 10.1002/cphc.202001052
M3 - Article
C2 - 33729673
AN - SCOPUS:85106731803
SN - 1439-4235
VL - 22
SP - 1262
EP - 1268
JO - Chemphyschem
JF - Chemphyschem
IS - 12
ER -