Universität zu Köln

Huelsen, Michael, Norman, Patrick ORCID: 0000-0002-1191-4954 and Dolg, Michael ORCID: 0000-0002-0538-0837 (2011). Theoretical investigation of thermally and photochemically induced haptotropic rearrangements of chromium ligands on naphthalene systems. J. Organomet. Chem., 696 (24). S. 3861 - 3867. LAUSANNE: ELSEVIER SCIENCE SA. ISSN 0022-328X

Full text not available from this repository.

Abstract

The description of chemical reactions by means of quantum mechanical methods is an important task and gets even more challenging if excited states have to be considered. This work focuses on the haptotropic rearrangements of chromium atoms bearing three coligands which migrate on a naphthalene-like system. The reactions are either thermally or photochemically controllable and thus the systems are candidates for molecular switches. We propose a detailed reaction scheme for the investigated system. Furthermore, we provide a detailed analysis of the important steps of the reaction cycle. In comparison to previous publications, the scope of this work also involves the quantum mechanical treatment of excited states in order to describe occurring photon absorption processes in a proper way. Linear response time-dependent density functional theory calculations were carried out to describe the molecules' responses to the external electromagnetic perturbations. (C) 2011 Elsevier B.V. All rights reserved.

Item Type:	Journal Article
Creators:	Creators Email ORCID ORCID Put Code Huelsen, Michael UNSPECIFIED UNSPECIFIED UNSPECIFIED Norman, Patrick UNSPECIFIED orcid.org/0000-0002-1191-4954 UNSPECIFIED Dolg, Michael UNSPECIFIED orcid.org/0000-0002-0538-0837 UNSPECIFIED
URN:	urn:nbn:de:hbz:38-485042
DOI:	10.1016/j.jorganchem.2011.08.039
Journal or Publication Title:	J. Organomet. Chem.
Volume:	696
Number:	24
Page Range:	S. 3861 - 3867
Date:	2011
Publisher:	ELSEVIER SCIENCE SA
Place of Publication:	LAUSANNE
ISSN:	0022-328X
Language:	English
Faculty:	Unspecified
Divisions:	Unspecified
Subjects:	no entry
Uncontrolled Keywords:	Keywords Language GAUSSIAN-BASIS SETS; MOLECULAR-ORBITAL METHODS; ZETA-VALENCE QUALITY; AUXILIARY BASIS-SETS; ELECTRON-AFFINITIES; CORRELATION-ENERGY; ORGANIC-MOLECULES; TRANSITION-METALS; ATOMS LI; DENSITY Multiple languages Chemistry, Inorganic & Nuclear; Chemistry, Organic Multiple languages
URI:	http://kups.ub.uni-koeln.de/id/eprint/48504