Idioma:

A theoretical investigation on excited-state single or double proton transfer process for aloesaponarin I

Wei, Qiang ; Wang, Jiyu ; Zhao, Meiyu ; Zhang, Meixia ; Song, Yuzhi ; Song, Peng

Canadian journal of chemistry, 2018, Vol.96 (1), p.83-88 [Periódico revisado por pares]

Ottawa: NRC Research Press

Texto completo disponível

Citações Citado por

Enviar para

Título:
A theoretical investigation on excited-state single or double proton transfer process for aloesaponarin I
Autor: Wei, Qiang ; Wang, Jiyu ; Zhao, Meiyu ; Zhang, Meixia ; Song, Yuzhi ; Song, Peng
Assuntos: Absorption ; Analysis ; Bonding strength ; Bonds ; Charge distribution ; Charge transfer ; Chemistry ; Density functional theory ; Density functionals ; Excitation ; Flowers & plants ; Fluorescence ; Force and energy ; frontier molecular orbital ; Ground state ; Hydrogen ; Hydrogen bonding ; Hydrogen bonds ; Hydrogen storage ; intramolecular hydrogen bond ; Investigations ; liaison hydrogène intramoléculaire ; Observations ; orbitale moléculaire frontière ; PES ; Photochemistry ; Potential energy ; Properties ; proton transfer ; Protons ; Qualitative analysis ; SEP ; Studies ; Surface chemistry ; Time dependence ; transfert de proton
É parte de: Canadian journal of chemistry, 2018, Vol.96 (1), p.83-88
Descrição: The excited-state proton transfer (ESPT) dynamical behavior of aloesaponarin I (ASI) was studied using density functional theory (DFT) and time-dependent DFT (TDDFT) methods. Our calculated vertical excitation energies based on TDDFT reproduced the experimental absorption and fluorescence spectra well [Nagaoka et al. J. Phys. Chem. B, 117 , 4347 (2013)]. Two intramolecular hydrogen bonds were confirmed to be strengthened in the S 1 state, which makes ESPT possible. Herein, the ESPT process is more likely to happen, along with one hydrogen bond (O 1 –H 2 ⋯O 3 ). Qualitative analyses about charge distribution further demonstrate that the ESPT process could occur because of the intramolecular charge transfer. Our constructed potential energy surfaces of both S 0 and S 1 states show that a single proton transfer reactive is more reasonable along with the intramolecular hydrogen bond (O 1 –H 2 ⋯O 3 ) rather than O 4 –H 5 ⋯O 6 in the S 1 stated potential energy surface. Then, ASI-SPT* decays to the ground state with a 640 nm fluorescence; subsequently, the ASI-SPT form shows that reverse ground state single-proton transfer back to the ASI structure occurs. Particularly, dependent on relatively accurate potential energy barriers among these excited-state stable structures, we confirmed the excited-state single proton transfer process rather than using the controversial nodal plane model.
Editor: Ottawa: NRC Research Press
Idioma: Inglês

Voltar para lista de resultados

Realização: Logos de Redes Sociais:

A theoretical investigation on excited-state single or double proton transfer process for aloesaponarin I

Wei, Qiang ; Wang, Jiyu ; Zhao, Meiyu ; Zhang, Meixia ; Song, Yuzhi ; Song, Peng

Ottawa: NRC Research Press

Buscando em bases de dados remotas. Favor aguardar.