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dc.contributor.authorHopmann, Kathrin Helen
dc.date.accessioned2016-03-10T11:44:21Z
dc.date.available2016-03-10T11:44:21Z
dc.date.issued2015-02-18
dc.description.abstractAsymmetric 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.en_US
dc.descriptionThis 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 <a href=http://dx.doi.org/10.1002/qua.24882>http://dx.doi.org/10.1002/qua.24882</a>. This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Self-Archiving.en_US
dc.identifier.citationInternational Journal of Quantum Chemistry 2015, 115(18):1232-1249en_US
dc.identifier.cristinIDFRIDAID 1233343
dc.identifier.doi10.1002/qua.24882
dc.identifier.issn1097-461X
dc.identifier.urihttps://hdl.handle.net/10037/8848
dc.identifier.urnURN:NBN:no-uit_munin_8413
dc.language.isoengen_US
dc.publisherWileyen_US
dc.relation.projectIDNotur/NorStore: nn9330ken_US
dc.relation.projectIDNorges forskningsråd: 179568en_US
dc.relation.projectIDNorges forskningsråd: 231706en_US
dc.rights.accessRightsopenAccess
dc.subjectVDP::Mathematics and natural science: 400::Chemistry: 440::Theoretical chemistry, quantum chemistry: 444en_US
dc.subjectVDP::Matematikk og Naturvitenskap: 400::Kjemi: 440::Teoretisk kjemi, kvantekjemi: 444en_US
dc.titleQuantum chemical studies of asymmetric reactions: Historical aspects and recent examplesen_US
dc.typeJournal articleen_US
dc.typeTidsskriftartikkelen_US
dc.typePeer revieweden_US


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