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- W2740181857 abstract "Abstract This study represents the first example where the accuracy of different combinations of density functional theory (DFT) methods and basis sets have been compared in squaramide catalysis. After an optimization process of the precision obtained and the computational time required in the computational calculations, highly precise results were achieved compared to the experimental outcomes while requiring the least amount of time possible. Here, we have explored computationally and experimentally the mechanism of the squaramide‐catalyzed Henry reaction. This is a complex reaction of about 100 atoms and a great number of diverse non‐covalent interactions. Moreover, this research is one of the scarce examples where the organocatalyst acts in a trifunctional manner and is the first investigation in which a trifunctional squaramide catalyst has been employed. Functional ωB97X‐D showed the best results when used with different versions of the 6‐311 basis sets, leading to highly accurate calculations of the outcomes of the Henry reaction when using nine aldehydes with different structural characteristics. Furthermore, in these relatively large systems, the use of a split‐valence triple‐zeta basis set saves a large amount of time compared with using larger basis sets that are sometimes employed in organocatalytic studies, such as the TZV and Def2TZV basis set families." @default.
- W2740181857 created "2017-08-08" @default.
- W2740181857 creator A5026887247 @default.
- W2740181857 creator A5052028748 @default.
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- W2740181857 date "2017-10-05" @default.
- W2740181857 modified "2023-10-01" @default.
- W2740181857 title "Optimizing the Accuracy and Computational Cost in Theoretical Squaramide Catalysis: The Henry Reaction" @default.
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- W2740181857 doi "https://doi.org/10.1002/chem.201702841" @default.
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