Universität zu Köln

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:	Creators Email ORCID ORCID Put Code Heinz, Norah UNSPECIFIED UNSPECIFIED UNSPECIFIED Dolg, Michael UNSPECIFIED orcid.org/0000-0002-0538-0837 UNSPECIFIED Berkessel, Albrecht UNSPECIFIED orcid.org/0000-0003-0470-7428 UNSPECIFIED
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:	Keywords Language BASIS-SETS; GAS-PHASE; DESIGN; APPROXIMATION; ACTIVATION; PARALLEL; CYANIDE; ENERGY; CHARGE; ACIDS Multiple languages Chemistry, Multidisciplinary Multiple languages
Refereed:	Yes
URI:	http://kups.ub.uni-koeln.de/id/eprint/39299