Intermolecular hydrogen-bonding effects on photophysics and photochemistry

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.…”

Hydrogen-bonding dynamics of photoexcited coumarin 138 and 339 in protic methanol solution: Time-dependent density functional theory study

“…Intermolecular hydrogen bond is one of the site-specific interactions, which plays a fundamental role in molecular photochemistry of organic and biological chromophores in solution [1][2][3][4][5][6][7]. This intermolecular interaction can assemble multiple molecules into a cluster, which is formed in the ground state and influence a series of photophysical processes, such as internal conversion (IC), photoinduced proton transfer (PPT), and photoinduced electron transfer (PET) [8][9][10][11][12][13][14].…”

Theoretical Study of the Nontraditional Enol‐Based Photoacidity of Firefly Oxyluciferin

“…[1][2][3] Given this, its nature is of great importance to the research community, and has been studied by using various experimental and computational methods. [4][5][6] Hydrogen bonding is important for molecular species in the excited state, for example, in excited-state proton transfer (ESPT), photochemistry, quenching processes, and so forth. [7][8][9][10][11][12] The acidity of certain aromatic molecules can undergo significant changes upon photoexcitation.…”