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Quantum chemical studies of asymmetric reactions: Historical aspects and recent examples

Permanent lenke
https://hdl.handle.net/10037/8848
DOI
https://doi.org/10.1002/qua.24882
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article.pdf (2.525Mb)
Accepted manuscript version (PDF)
Dato
2015-02-18
Type
Journal article
Tidsskriftartikkel
Peer reviewed

Forfatter
Hopmann, Kathrin Helen
Sammendrag
Asymmetric catalysis is essential for the synthesis of chiral compounds such as pharmaceuticals, agrochemicals, fragrances, and flavors. For rational improvement of asymmetric reactions, detailed mechanistic insights are required. The usefulness of quantum mechanical (QM) studies for understanding the stereocontrol of asymmetric reactions was first demonstrated around 40 years ago, with impressive developments since then: from single-point Hartree-Fock/STO-3G calculations on small organic molecules (1970s), to the first full reaction pathway involving a metal-complex (1980s), to the beginning of the density functional theory (DFT)-area, albeit typically involving truncated models (1990s), to current state-of-the-art calculations reporting free energies of complete organometallic systems, including solvent and dispersion corrections. The combined studies show that the stereocontrol in asymmetric reactions largely is exerted by non-bonding interactions, including CH/π attraction and repulsive forces. The ability to rationalize experimental results opens up for the possibility to predict enantioselectivities or to design novel catalysts on basis of in silico results.
Beskrivelse
This is the peer reviewed version of the following article: K. H., Hopmann Int. J. Quantum Chem. 2015, 115, 1232–1249. DOI: 10.1002/qua.24882, which has been published in final form at http://dx.doi.org/10.1002/qua.24882. This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Self-Archiving.
Forlag
Wiley
Sitering
International Journal of Quantum Chemistry 2015, 115(18):1232-1249
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