Heinz, Norah, Dolg, Michael ORCID: 0000-0002-0538-0837 and Berkessel, Albrecht
ORCID: 0000-0003-0470-7428
(2015).
A Theoretical Study of Imine Hydrocyanation Catalyzed by Halogen-Bonding.
J. Comput. Chem., 36 (24).
S. 1812 - 1818.
HOBOKEN:
WILEY.
ISSN 1096-987X
Abstract
A detailed theoretical study of the mechanism and energetics of an organocatalysis based on CN activation by halogen-bonding is presented for the hydrocyanation of N-benzylidenemethylamine. The calculations at the level of scalar-relativistic gradient-corrected density functional theory give an insight in this catalytic concept and provide information on the characteristics of four different monodentate catalyst candidates acting as halogen-bond donors during the reaction. (C) 2015 Wiley Periodicals, Inc.
Item Type: | Journal Article | ||||||||||||||||
Creators: |
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URN: | urn:nbn:de:hbz:38-392996 | ||||||||||||||||
DOI: | 10.1002/jcc.23999 | ||||||||||||||||
Journal or Publication Title: | J. Comput. Chem. | ||||||||||||||||
Volume: | 36 | ||||||||||||||||
Number: | 24 | ||||||||||||||||
Page Range: | S. 1812 - 1818 | ||||||||||||||||
Date: | 2015 | ||||||||||||||||
Publisher: | WILEY | ||||||||||||||||
Place of Publication: | HOBOKEN | ||||||||||||||||
ISSN: | 1096-987X | ||||||||||||||||
Language: | English | ||||||||||||||||
Faculty: | Faculty of Mathematics and Natural Sciences | ||||||||||||||||
Divisions: | Faculty of Mathematics and Natural Sciences > Department of Chemistry > Institute of Organic Chemistry | ||||||||||||||||
Subjects: | no entry | ||||||||||||||||
Uncontrolled Keywords: |
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Refereed: | Yes | ||||||||||||||||
URI: | http://kups.ub.uni-koeln.de/id/eprint/39299 |
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