Journal
ADVANCED SYNTHESIS & CATALYSIS
Volume 351, Issue 4, Pages 525-529Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/adsc.200800613
Keywords
density functional theory; dynamic kinetic resolution; Hantzsch esters; organocatalysis; reduction
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Funding
- Wenner-Gren Foundation
- Swedish Research Council
- Carl Trygger Foundation
- Magn Bergvall Foundation
- Swedish National Infrastructure for Computing [SNIC 023/07-18]
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The reason for enantioselectivity in the reductive amination of alpha-branched aldehydes was investigated. The relative energies of all the diastereomeric transition states for hydride transfer of a suitable computational model were calculated at the B3LYP/6-311+G(2d,2p) level of theory. Our calculations successfully reproduce and rationalize the experimentally observed stereochemical outcome of the reaction.
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