期刊
JOURNAL OF COMPUTATIONAL CHEMISTRY
卷 44, 期 3, 页码 319-328出版社
WILEY
DOI: 10.1002/jcc.26927
关键词
copper; DFT; guanidines; redox potentials; semi-empirical tight-binding
This study compares three different methods for the theoretical description of copper guanidine-quinoline complexes and evaluates their performance in predicting redox potentials.
Copper guanidine-quinoline complexes are an important class of bioinorganic complexes that find utilization in electron and atom transfer processes. By substitution of functional groups on the quinoline moiety the electron transfer abilities of these complexes can be tuned. In order to explore the full substitution space by simulations, the accurate theoretical description of the effect of functional groups is essential. In this study, we compare three different methods for the theoretical description of the structures. We use the semi-empirical tight-binding method GFN2-xTB, the density functional TPSSh and the double-hybrid functional B2PLYP. We evaluate the methods on five different complex pairs (Cu(I) and Cu(II) complexes), and compare how well calculated energies can predict the redox potentials. We find even though B2PLYP and TPSSh yield better accordance with the experimental structures. GFN2-xTB performs surprisingly well in the geometry optimization at a fraction of the computational cost. TPSSh offers a good compromise between computational cost and accuracy of the redox potential for real-life complexes.
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