Toward an Optomechanical Control of Photoswitches by Tuning Their Spectroscopical Properties: Structural and Dynamical Insights into Azobenzene
Authors
Zapata Ruiz, Felipe; Fernández González, Miguel Ángel; Rivero Fernández, Daniel; Álvarez Miguel, Ángel Javier; Marazzi, Marco Dino Maurizio; [et al.]Identifiers
Permanent link (URI): http://hdl.handle.net/10017/59480DOI: 10.1021/ct4007629
ISSN: 1549-9618
Date
2013-12-19Affiliation
Universidad de Alcalá. Departamento de Química Analítica, Química Física e Ingeniería QuímicaFunders
Ministerio de Ciencia e Innovación
Bibliographic citation
Journal of Chemical Theory and Computation, 2013, v. 10, n. 1, p. 312-323
Project
info:eu-repo/grantAgreement/MICINN//CTQ2009-07120/ES/
info:eu-repo/grantAgreement/MICINN//CTQ2012-36966/ES/
Document type
info:eu-repo/semantics/article
Version
info:eu-repo/semantics/aceptedVersion
Rights
Attribution-NonCommercial-NoDerivatives 4.0 International (CC BY-NC-ND 4.0)
© American Chemical Society, 2013
Access rights
info:eu-repo/semantics/openAccess
Abstract
A new methodology to calculate efficiently the absorption spectrum of a single molecule when subjected to mechanical stress is presented. As example, the developed methodology was applied to cis- and trans-azobenzene, commonly used as photoswitch in a wide variety of applications. The results show that both 1(n,?*) and 1(?,?*) optical transitions can be efficiently modulated by applying an external force. A structural analysis was performed to evaluate the role of each internal coordinate in the excitation process, taking into account the application of external forces at different positions of azobenzene. Moreover, stress?strain curves were calculated in order to determine the maximum applicable forces within the elastic region, highlighting notable differences between the mechanical properties of cis- and trans-azobenzene conformers. The optomechanical work obtained by elongation and compression steps is calculated for a single azobenzene molecule and compared to available experimental data. Finally, the implications derived from the application of azobenzene as main chain component of a linear polymer acting as a photoinduced motor are discussed.
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