Mechanochemical Tuning of Pyrene Absorption Spectrum Using Force Probes
详细信息 查看全文
- 作者：Miguel Ángel Fernández-González ; Daniel Rivero ; Cristina García-Iriepa ; Diego SampedroLuis Manuel Frutos
- 刊名：Journal of Chemical Theory and Computation
- 出版年：2017
- 出版时间：February 14, 2017
- 年：2017
- 卷：13
- 期：2
- 页码：727-736
- 全文大小：576K
- ISSN：1549-9626
文摘
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.