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Theoretical investigation of thermally and photochemically induced haptotropic rearrangements of chromium ligands on naphthalene systems
University of Cologne.
Linköping University, Department of Physics, Chemistry and Biology, Computational Physics . Linköping University, The Institute of Technology.
University of Cologne.
2011 (English)In: Journal of Organometallic Chemistry, ISSN 0022-328X, E-ISSN 1872-8561, Vol. 696, no 24, 3861-3866 p.Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
Elsevier , 2011. Vol. 696, no 24, 3861-3866 p.
Keyword [en]
Molecular switch, Haptotropic migration, Photon absorption process, Computational chemistry
National Category
Engineering and Technology
URN: urn:nbn:se:liu:diva-72249DOI: 10.1016/j.jorganchem.2011.08.039ISI: 000296557600005OAI: diva2:458819
Funding Agencies|Deutsche Forschungsgemeinschaft (DFG)|Sonderforschungsbereich 624|Swedish Research Council|621-2010-5014|Available from: 2011-11-24 Created: 2011-11-24 Last updated: 2011-11-24

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Norman, Patrick
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