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. 2023 Feb 8;13(8):4924-4931.
doi: 10.1039/d3ra00259d. eCollection 2023 Feb 6.

Unraveling the effect of solvents on the excited state dynamics of C540A by experimental and theoretical study

Jing Ge  1 , Xue-Dong Zhang  1 , Yue Peng  1 , Xi-Lin Bai  1
Affiliations

Unraveling the effect of solvents on the excited state dynamics of C540A by experimental and theoretical study

Jing Ge et al. RSC Adv. .

Abstract

In this work, the excited-state dynamics including intramolecular charge transfer (ICT) and the redshift of C540A have been investigated in a series of solvents on the basis of the Kamlet-Taft solvatochromic parameters (π*, α, β) using femtosecond transient absorption spectra and systematic theoretical calculation. We demonstrate that the redshift of the emission peak has a linear relationship with the α and π* scales and the effect of the π* scale is slightly stronger than that of the α scale. Meanwhile, the ICT rates can be suggested as relevant to not only the α scale but also the π* scale. Additionally, C540A-AN has proved that the excited state molecules have a unique inactivation mechanism because of the dark feature of the S1 (CT) state. The valuable mechanistic information gleaned from the excited-state dynamics by the experimental and theoretical study would facilitate the design of organic materials for prospective applications in photochemistry and photobiology.

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Conflict of interest statement

There are no conflicts to declare.

Figures

Fig. 1
Fig. 1. The transient absorption spectra of C540A in AN (a), MeOH (b), and FA (c) solvents after excitation at 400 nm. The TA kinetic curves and fitting curves of C540A (d)–(f).
Fig. 2
Fig. 2. The ESP maps of C540A (a), MeOH (b), AN (c), and FA (d) molecules.
Fig. 3
Fig. 3. Optimized geometric structures for the C540A-FA complex in S0 (a) and S1 (b) at the B3LYP/TZVP/IEF-PCM (FA) level.
Fig. 4
Fig. 4. NCI isosurface of the C540A-MeOH complex in S0 (a), S1 state (b), and the C540A-FA complex in S0 (c), S1 state (d). Plots of sign(λ2)ρ versus RDG(r) for hydrogen-bonded complexes C540A-MeOH and C540A-FA in the S0 (e), (g), and S1 state (f) and (h), respectively.
Fig. 5
Fig. 5. Frontier molecular orbitals and electronegativity changes (Coulomb: C) in the hydrogen-bonded complexes C540A-MeOH, C540A-FA, and C540A-AN.
Fig. 6
Fig. 6. Deactivation mechanism of the C540A-AN complex in the excited states.
See this image and copyright information in PMC

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