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Theoretical investigation of thermally and photochemically induced haptotropic rearrangements of chromium ligands on naphthalene systems
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. © 2011 Elsevier B.V. All rights reserved.

Place, publisher, year, edition, pages
Elsevier, 2011. Vol. 696, no 24, 3861-3866 p.
Keyword [en]
Computational chemistry, Haptotropic migration, Molecular switch, Photon absorption process, Co-ligands, Electromagnetic perturbations, Haptotropic rearrangements, Linear response, Molecular switches, Naphthalene systems, Quantum mechanical method, Quantum-mechanical treatments, Reaction cycles, Reaction schemes, Theoretical investigations, Time dependent density functional theory, Work Focus, Absorption, Chromium, Density functional theory, Excited states, Photons, Quantum theory, Naphthalene
National Category
Theoretical Chemistry
URN: urn:nbn:se:kth:diva-198748DOI: 10.1016/j.jorganchem.2011.08.039ISI: 000296557600005ScopusID: 2-s2.0-80054774213OAI: diva2:1059063

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Available from: 2016-12-22 Created: 2016-12-21 Last updated: 2017-01-18Bibliographically approved

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