Vibronic Effects Analysis of the Substituent Effect on the Spectral Properties of the EMI and CPL of Three [7]Helicene Derivatives DOI Creative Commons
Qiushuang Xu, Mei‐Shan Wang, Yanli Liu

et al.

Molecules, Journal Year: 2024, Volume and Issue: 30(1), P. 44 - 44

Published: Dec. 26, 2024

The substituent effect has a significant influence on the optical properties of spectral shape, width, and wavelength, intensities maximum peaks emission (EMI) circularly polarized luminescence (CPL). In this work, we conducted systematic theoretical study to investigate how substituents alter response in EMI CPL spectra three [7]helicene derivatives at vibronic level. To incorporate effect, state-of-the-art time-dependent (TD) method was used achieve fully converged spectra. meantime, time-independent (TI) approach also provided way show progression spectra, serving as complementary strategy creating reliable documentation for experiment. experimental are nicely reproduced, which validates reliability Adiabatic Hessian (AH) model simulating data. This allowed us analyze detail substituents, particularly responses. introduction cyano methoxy groups is highlighted, they altered transition dipole moments led 1000-fold increase intensity CPL. Moreover, can rationally shape by affecting responsible normal modes. unique CN stretching MeO rotation substituted highlighted key factors contributing different behaviors sheds light design synthesis helicenes that serve ideal full-color emitters.

Language: Английский

Vibronic Effects Analysis of the Substituent Effect on the Spectral Properties of the EMI and CPL of Three [7]Helicene Derivatives DOI Creative Commons
Qiushuang Xu, Mei‐Shan Wang, Yanli Liu

et al.

Molecules, Journal Year: 2024, Volume and Issue: 30(1), P. 44 - 44

Published: Dec. 26, 2024

The substituent effect has a significant influence on the optical properties of spectral shape, width, and wavelength, intensities maximum peaks emission (EMI) circularly polarized luminescence (CPL). In this work, we conducted systematic theoretical study to investigate how substituents alter response in EMI CPL spectra three [7]helicene derivatives at vibronic level. To incorporate effect, state-of-the-art time-dependent (TD) method was used achieve fully converged spectra. meantime, time-independent (TI) approach also provided way show progression spectra, serving as complementary strategy creating reliable documentation for experiment. experimental are nicely reproduced, which validates reliability Adiabatic Hessian (AH) model simulating data. This allowed us analyze detail substituents, particularly responses. introduction cyano methoxy groups is highlighted, they altered transition dipole moments led 1000-fold increase intensity CPL. Moreover, can rationally shape by affecting responsible normal modes. unique CN stretching MeO rotation substituted highlighted key factors contributing different behaviors sheds light design synthesis helicenes that serve ideal full-color emitters.

Language: Английский

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