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Elaborating a new excited state intramolecular proton transfer (ESPT) mechanism for a new π-conjugated dye 2, 2′-((5-(2-(4-methoxyphenyl)ethenyl)-benzene-1,1-diyl)-bis-(nitrilomethylylidene)-diphenol)

Yang, Dapeng ; Jia, Min ; Song, Xiaoyan ; Zhang, Qiaoli

Canadian journal of chemistry, 2018, Vol.96 (3), p.351-357 [Periódico revisado por pares]

Ottawa: NRC Research Press

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  • Título:
    Elaborating a new excited state intramolecular proton transfer (ESPT) mechanism for a new π-conjugated dye 2, 2′-((5-(2-(4-methoxyphenyl)ethenyl)-benzene-1,1-diyl)-bis-(nitrilomethylylidene)-diphenol)
  • Autor: Yang, Dapeng ; Jia, Min ; Song, Xiaoyan ; Zhang, Qiaoli
  • Assuntos: AIM ; Benzene ; Bonding strength ; Charge distribution ; Charge transfer ; Density functional theory ; Dyes ; ESIPT ; Excitation ; Hydrocarbons ; Hydrogen ; Hydrogen bonds ; Infrared analysis ; MOs ; Potential energy ; potential energy surfaces ; Protons ; surfaces d’énergie potentielle ; Time dependence ; TPIEE
  • É parte de: Canadian journal of chemistry, 2018, Vol.96 (3), p.351-357
  • Descrição: In this work, the excited state dynamical behavior of a novel π-conjugated dye 2,2′-((5-(2-(4-methoxyphenyl)ethenyl)-benzene-1,1-diyl)-bis-(nitrilomethylylidene)-diphenol) ( C1 ) has been investigated. Two intramolecular hydrogen bonds of C1 are tested to pre-existing in the ground state via AIM and reduced density gradient. Using a time-dependent density functional theory (TDDFT) method, it has been substantiated that the intramolecular hydrogen bonds of C1 should be strengthened in the S 1 state via analyzing fundamental bond length, bond angles, and corresponding infrared vibrational modes. The most obvious variation of these two hydrogen bonds is the O4–H5···N6 bond, which might play important roles in excited state behavior for the C1 system. Furthermore, based on electronic excitation, charge transfer could occur. Just due to this kind of charge re-distribution, two hydrogen bonds should be tighter in the first excited state, which is consistent with the variation of hydrogen bond lengths. Thus, the phenomenon of charge transfer is reasonable evidence for confirming the occurrence of the excited state proton transfer (ESPT) process in the S 1 state. Our theoretically constructed potential energy surfaces of C1 show that excited state single proton transfer should occur along with the O4–H5···N6 hydrogen bond rather than the O1–H2···N3 bond. We not only clarify the ESIPT mechanism for C1 but put forward new affiliation and explain a previous experiment successfully.
  • Editor: Ottawa: NRC Research Press
  • Idioma: Inglês
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  • Realização: ABCD-USP USP   Logos de Redes Sociais: Freepik

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