The excited-state proton transfer mechanism in water-bridged 4-hydroxybenzoate: spectroscopy and DFT/TDDFT studies

A DFT/TDDFT investigation of the excited state proton transfer reaction of fisetin chromophore

“…The geometric optimizations of fisetin-enol, fisetin-open and fisetin-enol were performed using DFT in the S 0 state and using TDDFT in the S 1 state. Especially, the TDDFT method has become a very useful tool to theoretically investigate the hydrogen bonding interaction that occurs in the excited-state of hydrogen-bonded systems [19][20][21][22][23][24][25][26][27][28][29][30][31][32][33][34][35][36][37][38]. In addition, Becke's three-parameter hybrid exchange functional with Lee-Yang-Parr gradient-corrected correlation (B3LYP functional) was selected in both the DFT and TDDFT methods [69][70][71][72].…”

“…Up to now, many different sensing mechanisms, such as intramolecular charge transfer (ICT), photo-induced electron transfer (PET), fluorescence resonance energy transfer (FRET), and excited state proton transfer (ESPT) and so forth [19][20][21][22][23][24][25][26][27][28][29][30][31][32][33][34][35][36][37][38], are relevant with hydrogen bonding. Particularly, the excited state interand intra-molecular proton transfer (ESIPT) reactions have been drawing great attention due to their unique photo-physical and photo-chemical properties.…”

The investigation of excited state proton transfer mechanism in water-bridged 7-azaindole

“…With the significant function of hydrogen bonds in chemistry, physics and biology has been identified, the proton transfer along hydrogen bond has been given more and more attention in recent years [26][27][28][29][30]. Liu [28].…”

Excited-State Proton Transfer Mechanism of 2,6-Diazaindoles·(H2O)n (n = 2–4) Clusters

“…Researchers have confirmed the important role of hydrogen bonds in ESPT reaction through experimental and theoretical calculations, which are used to analyze the reaction pathways of proton transfer. − Kwon and Zewail reported the dynamics of excited-state double proton transfer of the model DNA base pair, 7-azaindole (7-AI) dimer by using femtosecond fluorescence spectroscopy . Cheng et al studied the ESPT mechanism in water-bridged 4-hydroxybenzoate by steady-state spectroscopy and theoretical calculations . Wang et al reported that multiple proton transfer reactions can occur in ground and excited states and are triggered by the surrounding water network for 3-hydroxypyridine .…”