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

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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:
CreatorsEmailORCIDORCID Put Code
Heinz, NorahUNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Dolg, MichaelUNSPECIFIEDorcid.org/0000-0002-0538-0837UNSPECIFIED
Berkessel, AlbrechtUNSPECIFIEDorcid.org/0000-0003-0470-7428UNSPECIFIED
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:
KeywordsLanguage
BASIS-SETS; GAS-PHASE; DESIGN; APPROXIMATION; ACTIVATION; PARALLEL; CYANIDE; ENERGY; CHARGE; ACIDSMultiple languages
Chemistry, MultidisciplinaryMultiple languages
Refereed: Yes
URI: http://kups.ub.uni-koeln.de/id/eprint/39299

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