Tuning Electronic Relaxation of Nanorings Through Their Interlocking DOI Open Access

Laura Alfonso‐Hernandez,

Victor M. Freixas, Tammie Gibson

et al.

Journal of Computational Chemistry, Journal Year: 2024, Volume and Issue: 46(1)

Published: Dec. 16, 2024

ABSTRACT Electronic and vibrational relaxation processes can be optimized tuned by introducing alternative pathways that channel excess energy more efficiently. An ensemble of interacting molecular systems help overcome the bottlenecks caused large gaps between intermediate excited states involved in process. By employing this strategy, catenanes composed mechanically interlocked carbon nanostructures show great promise as new materials for achieving higher efficiencies electronic devices. Herein, we perform nonadiabatic state dynamics on different all‐benzene catenanes. We observe experience faster relaxations than individual units. Coupled present overlapping manifolds include several spatially localized moieties, increasing density ultimately improve efficiency relaxation. This result suggests use a viable strategy tuning internal conversion rates quest their utilization optoelectronic applications.

Language: Английский

Rational Control of Maximum EMI/CPL Intensity and Wavelength of Bora[6]helicene via Polarity and Vibronic Effects DOI
Yanli Liu, Qiushuang Xu, Li Wang

et al.

The Journal of Physical Chemistry Letters, Journal Year: 2024, Volume and Issue: 15(43), P. 10818 - 10825

Published: Oct. 22, 2024

Solvent polarity control as an efficient methodology to regulate the chiroptical properties, including spectral shape, width, intensity, wavelength, etc., has emerged a novel frontier in optical materials design. However, underling relationship connecting property remains unclear. Herein, using state-of-the-art computations and FC|VG model, solvent effect on properties of bora[6]helicene was accurately systematically computed shed light this issue. It is found that vibronic coupling crucial explaining relative intensity different peaks. Moreover, position emission (EMI) circularly polarized luminescence (CPL) are closely related solvent. Intriguingly, we got series good linear relationships between EMI|CPL (|r| ≥ 0.95). Thus, parameter can be used potential descriptor estimate EMI|CPL, leading new strategies for designing fully colored fluorescent materials.

Language: Английский

Citations

1
Energy-Conserving and Thermally Corrected Neglect of Back-Reaction Approximation Method for Nonadiabatic Molecular Dynamics DOI
Alexey V. Akimov

The Journal of Physical Chemistry Letters, Journal Year: 2023, Volume and Issue: 14(51), P. 11673 - 11683

Published: Dec. 18, 2023

In this work, the energy-conserving and thermally corrected neglect of back-reaction approximation approach for nonadiabatic molecular dynamics in extended atomistic systems is developed. The new introduces three key corrections to original method: (1) it enforces total energy conservation, (2) an explicit coupling system its environment, (3) a renormalization couplings account difference between instantaneous nuclear kinetic guiding trajectories. approach, auxiliary variable introduced as independent dynamical variable. produces nonzero equilibrium populations, whereas method does not. It yields population relaxation time scales that are favorably comparable reference values, controllable way dissipating into bath without assumption being at equilibrium.

Language: Английский

Citations

3
Tether-entangled conjugated helices DOI Creative Commons
Ke Jin, Zuo Xiao,

Huidong Xie

et al.

Chemical Science, Journal Year: 2024, Volume and Issue: unknown

Published: Jan. 1, 2024

A tether-entangled conjugated helices (TECHs) concept is introduced for helical polyaromatic molecules. TECHs can be directly constructed in enantiopure form with excellent configurational stability and persistent chiroptical properties.

Language: Английский

Citations

0
Tuning Electronic Relaxation of Nanorings Through Their Interlocking DOI Open Access

Laura Alfonso‐Hernandez,

Victor M. Freixas, Tammie Gibson

et al.

Journal of Computational Chemistry, Journal Year: 2024, Volume and Issue: 46(1)

Published: Dec. 16, 2024

ABSTRACT Electronic and vibrational relaxation processes can be optimized tuned by introducing alternative pathways that channel excess energy more efficiently. An ensemble of interacting molecular systems help overcome the bottlenecks caused large gaps between intermediate excited states involved in process. By employing this strategy, catenanes composed mechanically interlocked carbon nanostructures show great promise as new materials for achieving higher efficiencies electronic devices. Herein, we perform nonadiabatic state dynamics on different all‐benzene catenanes. We observe experience faster relaxations than individual units. Coupled present overlapping manifolds include several spatially localized moieties, increasing density ultimately improve efficiency relaxation. This result suggests use a viable strategy tuning internal conversion rates quest their utilization optoelectronic applications.

Language: Английский

Citations

0