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Front Cover: How Do Substrates Bind to a Bifunctional Thiourea Catalyst? A Vibrational CD Study on Carboxylic Acid Binding (Chem. Eur. J. 68/2018)
Author(s) -
Kreienborg Nora M.,
Merten Christian
Publication year - 2018
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.201805758
Subject(s) - adduct , hydrogen bond , catalysis , bifunctional , thiourea , dispersion (optics) , spectroscopy , chemistry , materials science , hydrogen , molecule , organic chemistry , physics , optics , quantum mechanics
Knowledge about the active conformation of an asymmetric catalyst is highly valuable in order to understand its stereo‐inductive power, but spectroscopic access to these structures is often limited. This work showcases the application of vibrational CD spectroscopy to reveal the binding geometries of hydrogen‐bonding adducts of Takemoto's catalyst with five carboxylic acids. It was found that popular dispersion corrected DFT functionals to yield wrong structures for some of the adducts and that the characteristic VCD spectral signatures of the hydrogen‐bonded complexes are particularly helpful in identifying and correcting the wrongly predicted geometries. More information can be found in the Full Paper by C. Merten and N. M. Kreienborg on page 17948.