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Updated: May 31, 2026

Novel Techniques for Observing Structural Dynamics of Photoresponsive Liquid Crystals
Published on: May 29, 2018
TCBD substitution induced distinct photoinduced dynamics in C3-symmetric star-shaped truxene-centered donor-acceptor
Hao Zhong1, Mei-Jie Jiang1, Mao-Ping Tan1
1College of Chemistry and Material Science, Sichuan Normal University, Chengdu 610068, China.
Abstract:
Herein, we employed static electronic structure calculations using the optimally tuned screened range-separated hybrid (OT-SRSH) functional, the polarizable continuum model (PCM), and nonadiabatic molecular dynamics (NAMD) simulations based on linear-response time-dependent density functional theory (LR-TDDFT) to investigate the excited-state dynamics of two C3-symmetric star-shaped derivatives, tTRIP-PTZ and tTCBD-PTZ, with a truxene core before and after TCBD (tetracyanobutadiene) substitution. In benzonitrile, tTRIP-PTZ shows no significant charge or energy transfer after 427 nm excitation. In contrast, TCBD-substituted tTCBD-PTZ exhibits ultrafast hole transfer accompanied by weak electron transfer upon 497 nm excitation. These results reveal that TCBD substitution significantly modulates the excited-state properties of the star-shaped donor-acceptor (D-A) system, leading to more complex excited-state dynamical behavior in tTCBD-PTZ. This study explains the experimentally observed phenomena at the microscopic level and highlights the importance of optimally tuned range-separated hybrid functionals in accurately describing excited-state properties of organic D-A systems, providing guidance for designing high-performance C3-symmetric star-shaped optoelectronic materials.
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