Mechanochemical Tuning of Pyrene Absorption Spectrum Using Force Probes

  1. Fernández-González, M.A. 2
  2. Rivero, D. 2
  3. García-Iriepa, C. 12
  4. Sampedro, D. 1
  5. Frutos, L.M. 2
  1. 1 Universidad de La Rioja
    info

    Universidad de La Rioja

    Logroño, España

    ROR https://ror.org/0553yr311

  2. 2 Universidad de Alcalá
    info

    Universidad de Alcalá

    Alcalá de Henares, España

    ROR https://ror.org/04pmn0e78

Revista:
Journal of Chemical Theory and Computation

ISSN: 1549-9618

Año de publicación: 2017

Volumen: 13

Número: 2

Páginas: 727-736

Tipo: Artículo

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DOI: 10.1021/ACS.JCTC.6B01020 SCOPUS: 2-s2.0-85012914968 GOOGLE SCHOLAR

Otras publicaciones en: Journal of Chemical Theory and Computation

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Resumen

Control of absorption spectra in chromophores is a fundamental aspect of many photochemical and photophysical processes as it constitutes the first step of the global photoinduced process. Here we explore the use of mechanical forces to modulate the light absorption process. Specifically, we develop a computational formalism for determining the type of mechanical forces permitting a global tuning of the absorption spectrum. This control extends to the excitation wavelength, absorption bands overlap, and oscillator strength. The determination of these optimal forces permits us to rationally guide the design of new mechano-responsive chromophores. Pyrene has been chosen as the case study for applying these computational tools because significant absorption spectra information is available for the chromophore as well as for different strained derivatives. Additionally, pyrene presents a large flexibility, which makes it a good system to test the inclusion of force probes as the strategy to exert forces on the system. © 2017 American Chemical Society.