Plenty of room on the top: pathways and spectroscopic signatures of singlet fission from upper singlet states

Plenty of room on the top: pathways and spectroscopic signatures of singlet fission from upper singlet states

We investigate dynamic signatures of the singlet fission (SF) process triggered by the excitation of a molecular system to an upper singlet state SN (N > 1) and develop a computational methodology for the simulation of nonlinear spectroscopic signals revealing the SN → TT1 SF in real time. We dem...

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Bibliographic Details
Main Authors: Bai, Yiting, Ni, Wenjun, Sun, Kewei, Chen, Lipeng, Ma, Lin, Zhao, Yang, Gurzadyan, Gagik G., Gelin, Maxim F.
Other Authors: School of Materials Science and Engineering
Format: Article
Language:English
Published: 2023
Subjects:
Science::Chemistry::Physical chemistry
Coupling Reactions
Quantum Mechanics
Online Access:https://hdl.handle.net/10356/165200
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Institution: Nanyang Technological University
Language: English
Description
Summary:We investigate dynamic signatures of the singlet fission (SF) process triggered by the excitation of a molecular system to an upper singlet state SN (N > 1) and develop a computational methodology for the simulation of nonlinear spectroscopic signals revealing the SN → TT1 SF in real time. We demonstrate that SF can proceed directly from the upper state SN, bypassing the lowest excited state, S1. We determine the main SN → TT1 reaction pathways and show by computer simulation and spectroscopic measurements that the SN-initiated SF can be faster and more efficient than the traditionally studied S1 → TT1 SF. We claim that the SN → TT1 SF offers novel promising opportunities for engineering SF systems and enhancing SF yields.

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