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Theoretical study on the photochemical cyclization and cycloreversion of a dithienylethene switch

Salazar, Edison (2018) Theoretical study on the photochemical cyclization and cycloreversion of a dithienylethene switch. Master's Thesis / Essay, Chemistry.

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Abstract

In the last decades, the dithienylethene switches have been constituted as excellent candidates for developing molecular electronic devices. One of the reasons is that their photochromic properties, such that photochemical cyclization and cycloreversion, can be controlled using light. Although these properties have been widely investigated in different types of dithienylethene switches, and the results have helped to understand how they take place in photochemical reactions, it is not possible to generalize them for new dithienylethene switches. Here, we present a theoretical study of the photochemical cyclization and cycloreversion of a new dithienylethene switch using quantum chemical methods. The absorption and emission were performed in the gas phase and solvent (toluene). The results obtained are in good agreement with the known experimental ones. Critical points on the ground- and excited-state potential energy surfaces were calculated using density functional theory; dynamics calculations were carried out using simulations of ab initio molecular dynamics. On the basis of the obtained potential energy profile, a general valid photochemical cyclization mechanism was identified.

Item Type: Thesis (Master's Thesis / Essay)
Supervisor:
Supervisor nameSupervisor E mail
Havenith, R.W.A.R.W.A.Havenith@rug.nl
Degree programme: Chemistry
Thesis type: Master's Thesis / Essay
Language: English
Date Deposited: 30 Aug 2018
Last Modified: 10 Sep 2018 12:44
URI: http://fse.studenttheses.ub.rug.nl/id/eprint/18478

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