Quantum dynamical simulation of intramolecular singlet fission in covalently coupled pentacene dimers

The Journal of Chemical Physics
S Rajagopala ReddyMichael Thoss

Abstract

We analyze the dynamics of intramolecular singlet fission in a series of pentacene-based dimers consisting of two pentacene-like chromophores covalently bonded to a phenylene linker in ortho, meta, and para positions. The study uses a quantum dynamical approach that employs a model vibronic Hamiltonian whose parameters are obtained using multireference perturbation theory methods. The results highlight the different role of the direct and mediated mechanism in these systems, showing that the population of the multiexcitonic state, corresponding to the first step of the intramolecular singlet fission process, occurs mainly through a superexchange-like mechanism involving doubly excited or charge transfer states that participate in the process in a virtual way. In addition, the systems investigated provide insight into the roles that built-in geometrical constraints and the electronic structure of the spacer play in the intramolecular singlet fission process.

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Citations

Sep 24, 2020·The Journal of Chemical Physics·David R Reichman, Xiaoyang Zhu
Oct 3, 2020·The Journal of Chemical Physics·Sai Vamsi Krishna IsukapalliSivaranjana Reddy Vennapusa
Feb 23, 2021·The Journal of Physical Chemistry Letters·Bing Gu, Shaul Mukamel

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